2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide

C19H18N4O2S — CID 135399372

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cc3ccncc3)cc2)n1
InChIInChI=1S/C19H18N4O2S/c1-13-10-17(24)23-19(21-13)26-12-18(25)22-16-4-2-14(3-5-16)11-15-6-8-20-9-7-15/h2-10H,11-12H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyXNODIALETJKANU-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.79
Rot. Bonds6

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide (PubChem CID 135399372) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
PubChem CID135399372
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cc3ccncc3)cc2)n1
InChIInChI=1S/C19H18N4O2S/c1-13-10-17(24)23-19(21-13)26-12-18(25)22-16-4-2-14(3-5-16)11-15-6-8-20-9-7-15/h2-10H,11-12H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyXNODIALETJKANU-UHFFFAOYSA-N
XLogP2.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(2-methylpropyl)phenyl]acetamide
CID 135461502
N-[2-methyl-4-[[3-methyl-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795841
5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135795845
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135516043
N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 137144407
N-[2-methoxy-4-[[3-methoxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795837
N-(3-bromo-4-methoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135455797
N-(4-ethylphenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 19644003
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
N-(4-methylphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135491368
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide (CID 135399372) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cc3ccncc3)cc2)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The InChIKey is XNODIALETJKANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-13-10-17(24)23-19(21-13)26-12-18(25)22-16-4-2-14(3-5-16)11-15-6-8-20-9-7-15/h2-10H,11-12H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide has a molecular weight of 366.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 135399372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).