2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide

C22H22FN3O2S — CID 136687891

IUPAC2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
SMILESCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1ccccc1F
InChIInChI=1S/C22H22FN3O2S/c1-3-19(21(28)25-18-12-8-7-11-17(18)23)29-22-24-14(2)16(20(27)26-22)13-15-9-5-4-6-10-15/h4-12,19H,3,13H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyQMWDQBHCDWIPJD-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.32
Rot. Bonds7

About 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide (PubChem CID 136687891) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
PubChem CID136687891
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
SMILESCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1ccccc1F
InChIInChI=1S/C22H22FN3O2S/c1-3-19(21(28)25-18-12-8-7-11-17(18)23)29-22-24-14(2)16(20(27)26-22)13-15-9-5-4-6-10-15/h4-12,19H,3,13H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyQMWDQBHCDWIPJD-UHFFFAOYSA-N
XLogP4.32
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136684039
N-(2-fluorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684882
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
N-(2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684441
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 136687641
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
(2R)-N-(2-fluorophenyl)-2-quinolin-2-ylsulfanylbutanamide
CID 27260653
N-(2-fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23970279
2-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 43916012
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 136685359

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide (CID 136687891) is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide is CCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide?
The InChIKey is QMWDQBHCDWIPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-3-19(21(28)25-18-12-8-7-11-17(18)23)29-22-24-14(2)16(20(27)26-22)13-15-9-5-4-6-10-15/h4-12,19H,3,13H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide?
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide has a molecular weight of 411.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide is sourced from PubChem (CID 136687891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).