4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine

C50H79ClN6O2S — CID 161048517

IUPAC4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine
SMILESCC(C)C.CC(C)C(C)C.CC(C)c1cc(Cl)ncn1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncn1
InChIInChI=1S/C10H14O2S.2C8H11N.C7H9ClN2.C7H10N2.C6H14.C4H10/c1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-7(8)10-4-9-6;1-6(2)7-3-4-8-5-9-7;1-5(2)6(3)4;1-4(2)3/h4-8H,1-3H3;2*3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;5-6H,1-4H3;4H,1-3H3
InChIKeyUBUXIAFFSRAEMY-UHFFFAOYSA-N
MW863.74 g/mol
LogP14.44
Rot. Bonds7

About 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine

4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine (PubChem CID 161048517) has the molecular formula C50H79ClN6O2S and a molecular weight of 863.74 g/mol. Its IUPAC name is 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine
PubChem CID161048517
Molecular FormulaC50H79ClN6O2S
Molecular Weight863.74 g/mol
Exact Mass862.57
IUPAC Name4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine
SMILESCC(C)C.CC(C)C(C)C.CC(C)c1cc(Cl)ncn1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncn1
InChIInChI=1S/C10H14O2S.2C8H11N.C7H9ClN2.C7H10N2.C6H14.C4H10/c1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-7(8)10-4-9-6;1-6(2)7-3-4-8-5-9-7;1-5(2)6(3)4;1-4(2)3/h4-8H,1-3H3;2*3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;5-6H,1-4H3;4H,1-3H3
InChIKeyUBUXIAFFSRAEMY-UHFFFAOYSA-N
XLogP14.44
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.74
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine with MolForge

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Related Compounds

4-Chloro-6-[(phenylsulfonyl)methyl]-2-(3-pyridinyl)pyrimidine
CID 1471755
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(4-pyridinyl)pyrimidine
CID 1475402
5-Chloro-4-(3-methylpyridin-2-yl)-2-(4-(methylsulfonylmethyl)piperidin-1-yl)pyrimidine
CID 67509209
5-Chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridin-2-ylpyrimidine
CID 69046662
5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine
CID 90411641
4-Chlorophenyl 4-phenyl-2-(3-pyridinyl)-5-pyrimidinyl sulfone
CID 1488343
4-(4-Chlorophenyl)-5-methylsulfonyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 5006472
4-(3-Chloro-4-fluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidine
CID 57761988
1-[[5-[1-(5-Chloropyrimidin-2-yl)piperidin-4-yl]-3-fluoro-2-pyridinyl]methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine
CID 60196818
2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 71234737
N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-2-pyridinyl]-4-methylpyrimidin-2-amine
CID 147313086
1-[4-(4-Chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
CID 147607491

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine (CID 161048517) is 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine is CC(C)C.CC(C)C(C)C.CC(C)c1cc(Cl)ncn1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncn1.
What is the InChIKey of 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine?
The InChIKey is UBUXIAFFSRAEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S.2C8H11N.C7H9ClN2.C7H10N2.C6H14.C4H10/c1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-7(8)10-4-9-6;1-6(2)7-3-4-8-5-9-7;1-5(2)6(3)4;1-4(2)3/h4-8H,1-3H3;2*3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;5-6H,1-4H3;4H,1-3H3.
What are the key properties of 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine?
4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine has a molecular weight of 863.74 g/mol, XLogP of 14.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine is sourced from PubChem (CID 161048517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).