1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one

C22H21N3O3S — CID 157256100

IUPAC1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one
SMILESO=C(Cc1ccc(-c2cccnc2)cc1)Cc1ccnc(CS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21N3O3S/c26-20(12-16-3-5-17(6-4-16)18-2-1-10-23-14-18)13-19-9-11-24-22(25-19)15-29(27,28)21-7-8-21/h1-6,9-11,14,21H,7-8,12-13,15H2
InChIKeyAWXHVGGUHXSQJW-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.97
Rot. Bonds8

About 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one

1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one (PubChem CID 157256100) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one
PubChem CID157256100
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one
SMILESO=C(Cc1ccc(-c2cccnc2)cc1)Cc1ccnc(CS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21N3O3S/c26-20(12-16-3-5-17(6-4-16)18-2-1-10-23-14-18)13-19-9-11-24-22(25-19)15-29(27,28)21-7-8-21/h1-6,9-11,14,21H,7-8,12-13,15H2
InChIKeyAWXHVGGUHXSQJW-UHFFFAOYSA-N
XLogP2.97
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one
CID 158561106
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
2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)acetamide
CID 139515478
3-[4-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
CID 171697660
(3R,6S)-6-methyl-1-[2-[4-(4-pyridin-3-ylphenyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 169210792
1-pyridin-3-yl-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one
CID 152895241
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
3-(piperidin-4-ylsulfonylmethyl)pyridine;hydrochloride
CID 71645608
(4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 119105556
3-azulen-6-ylpyridine
CID 86232079

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one?
The IUPAC name of 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one (CID 157256100) is 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one.
What is the SMILES notation for 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one?
The canonical SMILES for 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one is O=C(Cc1ccc(-c2cccnc2)cc1)Cc1ccnc(CS(=O)(=O)C2CC2)n1.
What is the InChIKey of 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one?
The InChIKey is AWXHVGGUHXSQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-20(12-16-3-5-17(6-4-16)18-2-1-10-23-14-18)13-19-9-11-24-22(25-19)15-29(27,28)21-7-8-21/h1-6,9-11,14,21H,7-8,12-13,15H2.
What are the key properties of 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one?
1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one has a molecular weight of 407.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-(4-pyridin-3-ylphenyl)propan-2-one is sourced from PubChem (CID 157256100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).