acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane

C218H289Cl2N25O3S2 — CID 160940680

IUPACacetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane
SMILESCC.CC#N.CC(C)(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1cc(Cl)nc(N2CCCCC2)n1.CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccsc2)cc1.CC(C)(C)c1ccc(-c2cnc(N)nc2)cc1.CC(C)(C)c1ccc(-c2cncnc2)cc1.COC.Cc1cc(C(C)(C)C)nc(C)n1.Cc1cc(C(C)(C)C)nc(Cl)n1.Cc1cc(C(C)(C)C)nc(N2CCCCC2)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(N2CCCCC2)cc(C(C)(C)C)n1
InChIInChI=1S/C17H17N.3C16H18.2C15H18N2.C15H23NO2S.2C14H23N3.C14H17N3.C14H16N2.C14H16S.C13H20ClN3.C10H16N2.C9H13ClN2.C2H3N.C2H6O.C2H6/c1-17(2,3)16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14;3*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;2*1-11-16-13(12-8-6-5-7-9-12)10-14(17-11)15(2,3)4;1-15(2,3)19(17,18)14-9-7-13(8-10-14)16-11-5-4-6-12-16;1-11-15-12(14(2,3)4)10-13(16-11)17-8-6-5-7-9-17;1-11-10-12(14(2,3)4)16-13(15-11)17-8-6-5-7-9-17;1-14(2,3)12-6-4-10(5-7-12)11-8-16-13(15)17-9-11;1-14(2,3)13-6-4-11(5-7-13)12-8-15-10-16-9-12;1-14(2,3)13-6-4-11(5-7-13)12-8-9-15-10-12;1-13(2,3)10-9-11(14)16-12(15-10)17-7-5-4-6-8-17;1-7-6-9(10(3,4)5)12-8(2)11-7;1-6-5-7(9(2,3)4)12-8(10)11-6;1-2-3;1-3-2;1-2/h4-11H,1-3H3;3*4-12H,1-3H3;2*5-10H,1-4H3;7-10H,4-6,11-12H2,1-3H3;2*10H,5-9H2,1-4H3;4-9H,1-3H3,(H2,15,16,17);4-10H,1-3H3;4-10H,1-3H3;9H,4-8H2,1-3H3;6H,1-5H3;5H,1-4H3;1H3;1-2H3;1-2H3
InChIKeySULVQFVTMCECSU-UHFFFAOYSA-N
MW3442.92 g/mol
LogP56.91
Rot. Bonds14

About acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane

acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane (PubChem CID 160940680) has the molecular formula C218H289Cl2N25O3S2 and a molecular weight of 3442.92 g/mol. Its IUPAC name is acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane.

Molecular Properties

Compound Nameacetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane
PubChem CID160940680
Molecular FormulaC218H289Cl2N25O3S2
Molecular Weight3442.92 g/mol
Exact Mass3439.20
IUPAC Nameacetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane
SMILESCC.CC#N.CC(C)(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1cc(Cl)nc(N2CCCCC2)n1.CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccsc2)cc1.CC(C)(C)c1ccc(-c2cnc(N)nc2)cc1.CC(C)(C)c1ccc(-c2cncnc2)cc1.COC.Cc1cc(C(C)(C)C)nc(C)n1.Cc1cc(C(C)(C)C)nc(Cl)n1.Cc1cc(C(C)(C)C)nc(N2CCCCC2)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(N2CCCCC2)cc(C(C)(C)C)n1
InChIInChI=1S/C17H17N.3C16H18.2C15H18N2.C15H23NO2S.2C14H23N3.C14H17N3.C14H16N2.C14H16S.C13H20ClN3.C10H16N2.C9H13ClN2.C2H3N.C2H6O.C2H6/c1-17(2,3)16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14;3*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;2*1-11-16-13(12-8-6-5-7-9-12)10-14(17-11)15(2,3)4;1-15(2,3)19(17,18)14-9-7-13(8-10-14)16-11-5-4-6-12-16;1-11-15-12(14(2,3)4)10-13(16-11)17-8-6-5-7-9-17;1-11-10-12(14(2,3)4)16-13(15-11)17-8-6-5-7-9-17;1-14(2,3)12-6-4-10(5-7-12)11-8-16-13(15)17-9-11;1-14(2,3)13-6-4-11(5-7-13)12-8-15-10-16-9-12;1-14(2,3)13-6-4-11(5-7-13)12-8-9-15-10-12;1-13(2,3)10-9-11(14)16-12(15-10)17-7-5-4-6-8-17;1-7-6-9(10(3,4)5)12-8(2)11-7;1-6-5-7(9(2,3)4)12-8(10)11-6;1-2-3;1-3-2;1-2/h4-11H,1-3H3;3*4-12H,1-3H3;2*5-10H,1-4H3;7-10H,4-6,11-12H2,1-3H3;2*10H,5-9H2,1-4H3;4-9H,1-3H3,(H2,15,16,17);4-10H,1-3H3;4-10H,1-3H3;9H,4-8H2,1-3H3;6H,1-5H3;5H,1-4H3;1H3;1-2H3;1-2H3
InChIKeySULVQFVTMCECSU-UHFFFAOYSA-N
XLogP56.91
TPSA361.95 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms250
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003442.92
LogP ≤ 556.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane?
The IUPAC name of acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane (CID 160940680) is acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane.
What is the SMILES notation for acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane?
The canonical SMILES for acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane is CC.CC#N.CC(C)(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1cc(Cl)nc(N2CCCCC2)n1.CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccsc2)cc1.CC(C)(C)c1ccc(-c2cnc(N)nc2)cc1.CC(C)(C)c1ccc(-c2cncnc2)cc1.COC.Cc1cc(C(C)(C)C)nc(C)n1.Cc1cc(C(C)(C)C)nc(Cl)n1.Cc1cc(C(C)(C)C)nc(N2CCCCC2)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(-c2ccccc2)cc(C(C)(C)C)n1.Cc1nc(N2CCCCC2)cc(C(C)(C)C)n1.
What is the InChIKey of acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane?
The InChIKey is SULVQFVTMCECSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N.3C16H18.2C15H18N2.C15H23NO2S.2C14H23N3.C14H17N3.C14H16N2.C14H16S.C13H20ClN3.C10H16N2.C9H13ClN2.C2H3N.C2H6O.C2H6/c1-17(2,3)16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14;3*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;2*1-11-16-13(12-8-6-5-7-9-12)10-14(17-11)15(2,3)4;1-15(2,3)19(17,18)14-9-7-13(8-10-14)16-11-5-4-6-12-16;1-11-15-12(14(2,3)4)10-13(16-11)17-8-6-5-7-9-17;1-11-10-12(14(2,3)4)16-13(15-11)17-8-6-5-7-9-17;1-14(2,3)12-6-4-10(5-7-12)11-8-16-13(15)17-9-11;1-14(2,3)13-6-4-11(5-7-13)12-8-15-10-16-9-12;1-14(2,3)13-6-4-11(5-7-13)12-8-9-15-10-12;1-13(2,3)10-9-11(14)16-12(15-10)17-7-5-4-6-8-17;1-7-6-9(10(3,4)5)12-8(2)11-7;1-6-5-7(9(2,3)4)12-8(10)11-6;1-2-3;1-3-2;1-2/h4-11H,1-3H3;3*4-12H,1-3H3;2*5-10H,1-4H3;7-10H,4-6,11-12H2,1-3H3;2*10H,5-9H2,1-4H3;4-9H,1-3H3,(H2,15,16,17);4-10H,1-3H3;4-10H,1-3H3;9H,4-8H2,1-3H3;6H,1-5H3;5H,1-4H3;1H3;1-2H3;1-2H3.
What are the key properties of acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane?
acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane has a molecular weight of 3442.92 g/mol, XLogP of 56.91, 14 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;4-tert-butyl-2,6-dimethylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;5-(4-tert-butylphenyl)pyrimidine;3-(4-tert-butylphenyl)thiophene;1-(4-tert-butylsulfonylphenyl)piperidine;ethane;methoxymethane is sourced from PubChem (CID 160940680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).