1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one

C23H24N2O4S — CID 161249289

IUPAC1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)Cc2ccc(S(=O)(=O)Cc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C23H24N2O4S/c1-16-12-17(2)25-23(24-16)15-30(27,28)22-10-6-19(7-11-22)14-20(26)13-18-4-8-21(29-3)9-5-18/h4-12H,13-15H2,1-3H3
InChIKeyVBBBJRYGMJWVOA-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.43
Rot. Bonds8

About 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one

1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one (PubChem CID 161249289) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one
PubChem CID161249289
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)Cc2ccc(S(=O)(=O)Cc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C23H24N2O4S/c1-16-12-17(2)25-23(24-16)15-30(27,28)22-10-6-19(7-11-22)14-20(26)13-18-4-8-21(29-3)9-5-18/h4-12H,13-15H2,1-3H3
InChIKeyVBBBJRYGMJWVOA-UHFFFAOYSA-N
XLogP3.43
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008
dimethoxy-[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]-methylsilane
CID 90224558
1-(2-methoxy-5-methylphenyl)-3-(4-methoxyphenyl)propan-2-one
CID 62159649
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
1-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]-4-trimethylsilylbut-3-yn-2-one
CID 158937467
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 162220610
1-(4-methoxyphenyl)-5-methylsulfonylpentan-2-one
CID 63192392
N-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139632

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one?
The IUPAC name of 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one (CID 161249289) is 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one is COc1ccc(CC(=O)Cc2ccc(S(=O)(=O)Cc3nc(C)cc(C)n3)cc2)cc1.
What is the InChIKey of 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one?
The InChIKey is VBBBJRYGMJWVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16-12-17(2)25-23(24-16)15-30(27,28)22-10-6-19(7-11-22)14-20(26)13-18-4-8-21(29-3)9-5-18/h4-12H,13-15H2,1-3H3.
What are the key properties of 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one?
1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one has a molecular weight of 424.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 161249289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).