3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one

C25H27N3O4S — CID 161477458

IUPAC3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one
SMILESCOc1cncc(-c2ccc(CC(=O)C(C)(C)c3ccnc(CS(=O)(=O)C4CC4)n3)cc2)c1
InChIInChI=1S/C25H27N3O4S/c1-25(2,22-10-11-27-24(28-22)16-33(30,31)21-8-9-21)23(29)12-17-4-6-18(7-5-17)19-13-20(32-3)15-26-14-19/h4-7,10-11,13-15,21H,8-9,12,16H2,1-3H3
InChIKeyWDXBXFAHKMPHNM-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.71
Rot. Bonds9

About 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one

3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one (PubChem CID 161477458) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one
PubChem CID161477458
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one
SMILESCOc1cncc(-c2ccc(CC(=O)C(C)(C)c3ccnc(CS(=O)(=O)C4CC4)n3)cc2)c1
InChIInChI=1S/C25H27N3O4S/c1-25(2,22-10-11-27-24(28-22)16-33(30,31)21-8-9-21)23(29)12-17-4-6-18(7-5-17)19-13-20(32-3)15-26-14-19/h4-7,10-11,13-15,21H,8-9,12,16H2,1-3H3
InChIKeyWDXBXFAHKMPHNM-UHFFFAOYSA-N
XLogP3.71
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
CID 158251168
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one
CID 158561013
3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one
CID 160905689
1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
CID 162177016
1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one
CID 157256100
N-[4-[2-methyl-3-oxo-4-(4-pyrimidin-5-ylphenyl)butan-2-yl]-1,3-thiazol-2-yl]cyclopropanesulfonamide
CID 158557128
N-[4-[1-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-3-fluoro-2-oxopentan-3-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropanesulfonamide
CID 161040408
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one
CID 158561106
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[5-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpropanamide
CID 138701429
4-(5-methoxy-3-pyridinyl)pyridin-2-amine
CID 104877368
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
CID 139503495
[5-(4-ethylphenyl)-3-pyridinyl] methyl carbonate
CID 66701422

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one (CID 161477458) is 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one is COc1cncc(-c2ccc(CC(=O)C(C)(C)c3ccnc(CS(=O)(=O)C4CC4)n3)cc2)c1.
What is the InChIKey of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one?
The InChIKey is WDXBXFAHKMPHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-25(2,22-10-11-27-24(28-22)16-33(30,31)21-8-9-21)23(29)12-17-4-6-18(7-5-17)19-13-20(32-3)15-26-14-19/h4-7,10-11,13-15,21H,8-9,12,16H2,1-3H3.
What are the key properties of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one?
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one has a molecular weight of 465.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 161477458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).