4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine

C97H108N6O6 — CID 157286066

IUPAC4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine
SMILESCCCCCCCCCC(c1ccc(OC)cc1)c1ccc(Oc2cc(C)nc(-c3ccccc3)n2)cc1.COc1ccc(C(C)(CC(C)C)c2ccc(Oc3cc(C)nc(-c4ccccc4)n3)cc2)cc1.COc1ccc(C2(c3ccc(Oc4cc(C)nc(-c5ccccc5)n4)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C34H40N2O2.C33H36N2O2.C30H32N2O2/c1-4-5-6-7-8-9-13-16-32(27-17-21-30(37-3)22-18-27)28-19-23-31(24-20-28)38-33-25-26(2)35-34(36-33)29-14-11-10-12-15-29;1-23-20-32(3,4)22-33(21-23,26-11-15-28(36-5)16-12-26)27-13-17-29(18-14-27)37-30-19-24(2)34-31(35-30)25-9-7-6-8-10-25;1-21(2)20-30(4,24-11-15-26(33-5)16-12-24)25-13-17-27(18-14-25)34-28-19-22(3)31-29(32-28)23-9-7-6-8-10-23/h10-12,14-15,17-25,32H,4-9,13,16H2,1-3H3;6-19,23H,20-22H2,1-5H3;6-19,21H,20H2,1-5H3
InChIKeyBAGBLJOPAHPGMY-UHFFFAOYSA-N
MW1453.97 g/mol
LogP25.52
Rot. Bonds28

About 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine

4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine (PubChem CID 157286066) has the molecular formula C97H108N6O6 and a molecular weight of 1453.97 g/mol. Its IUPAC name is 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine
PubChem CID157286066
Molecular FormulaC97H108N6O6
Molecular Weight1453.97 g/mol
Exact Mass1452.83
IUPAC Name4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine
SMILESCCCCCCCCCC(c1ccc(OC)cc1)c1ccc(Oc2cc(C)nc(-c3ccccc3)n2)cc1.COc1ccc(C(C)(CC(C)C)c2ccc(Oc3cc(C)nc(-c4ccccc4)n3)cc2)cc1.COc1ccc(C2(c3ccc(Oc4cc(C)nc(-c5ccccc5)n4)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C34H40N2O2.C33H36N2O2.C30H32N2O2/c1-4-5-6-7-8-9-13-16-32(27-17-21-30(37-3)22-18-27)28-19-23-31(24-20-28)38-33-25-26(2)35-34(36-33)29-14-11-10-12-15-29;1-23-20-32(3,4)22-33(21-23,26-11-15-28(36-5)16-12-26)27-13-17-29(18-14-27)37-30-19-24(2)34-31(35-30)25-9-7-6-8-10-25;1-21(2)20-30(4,24-11-15-26(33-5)16-12-24)25-13-17-27(18-14-25)34-28-19-22(3)31-29(32-28)23-9-7-6-8-10-23/h10-12,14-15,17-25,32H,4-9,13,16H2,1-3H3;6-19,23H,20-22H2,1-5H3;6-19,21H,20H2,1-5H3
InChIKeyBAGBLJOPAHPGMY-UHFFFAOYSA-N
XLogP25.52
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.97
LogP ≤ 525.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine with MolForge

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Related Compounds

5-[4-[3-[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenoxy]propoxy]phenyl]-6-ethylpyrimidine-2,4-diamine;dihydrochloride
CID 60194459
Benzenamine, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy-4,2-quinazolinediyl)]bis[N,N-diethyl-
CID 53992591
4-[4-[5-[4-(2-Amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine
CID 71719763
4-Phenoxy-2,6-diphenylpyrimidine
CID 796085
5,5'-[Propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)
CID 60194460
2-Propan-2-yl-4-[4-[(2-propan-2-yl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]phenoxy]-5,6,7,8-tetrahydroquinazoline
CID 153409021
2-Tert-butyl-4-[4-[(2-tert-butyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]phenoxy]-5,6,7,8-tetrahydroquinazoline
CID 153409026
2,4-Dimethyl-6-(4-phenylphenoxy)pyrimidine
CID 24246775
2,4,6-Tris(4-methoxyphenyl)pyrimidine
CID 11784296
2-Phenyl-4,6-bis(4-methoxyphenyl)pyrimidine
CID 58604283
6,6'-((1R,2R,3S,4S)-2,4-diphenylcyclobutane-1,3-diyl)bis(2,4-diisopropoxypyrimidine)
CID 117985806
6,6'-((1R,2R,3S,4S)-2,4-diphenylcyclobutane-1,3-diyl)bis(2,4-diethoxypyrimidine)
CID 117985807

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine?
The IUPAC name of 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine (CID 157286066) is 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine?
The canonical SMILES for 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine is CCCCCCCCCC(c1ccc(OC)cc1)c1ccc(Oc2cc(C)nc(-c3ccccc3)n2)cc1.COc1ccc(C(C)(CC(C)C)c2ccc(Oc3cc(C)nc(-c4ccccc4)n3)cc2)cc1.COc1ccc(C2(c3ccc(Oc4cc(C)nc(-c5ccccc5)n4)cc3)CC(C)CC(C)(C)C2)cc1.
What is the InChIKey of 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine?
The InChIKey is BAGBLJOPAHPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2.C33H36N2O2.C30H32N2O2/c1-4-5-6-7-8-9-13-16-32(27-17-21-30(37-3)22-18-27)28-19-23-31(24-20-28)38-33-25-26(2)35-34(36-33)29-14-11-10-12-15-29;1-23-20-32(3,4)22-33(21-23,26-11-15-28(36-5)16-12-26)27-13-17-29(18-14-27)37-30-19-24(2)34-31(35-30)25-9-7-6-8-10-25;1-21(2)20-30(4,24-11-15-26(33-5)16-12-24)25-13-17-27(18-14-25)34-28-19-22(3)31-29(32-28)23-9-7-6-8-10-23/h10-12,14-15,17-25,32H,4-9,13,16H2,1-3H3;6-19,23H,20-22H2,1-5H3;6-19,21H,20H2,1-5H3.
What are the key properties of 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine?
4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine has a molecular weight of 1453.97 g/mol, XLogP of 25.52, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-methoxyphenyl)decyl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[2-(4-methoxyphenyl)-4-methylpentan-2-yl]phenoxy]-6-methyl-2-phenylpyrimidine;4-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenoxy]-6-methyl-2-phenylpyrimidine is sourced from PubChem (CID 157286066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).