2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

C19H17ClN4O2S — CID 135414686

IUPAC2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C19H17ClN4O2S/c1-11-7-8-13(9-14(11)20)22-15(25)10-27-19-23-17(21)16(18(26)24-19)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,25)(H3,21,23,24,26)
InChIKeyFRKCTQQERNVUGD-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.71
Rot. Bonds5

About 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 135414686) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID135414686
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C19H17ClN4O2S/c1-11-7-8-13(9-14(11)20)22-15(25)10-27-19-23-17(21)16(18(26)24-19)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,25)(H3,21,23,24,26)
InChIKeyFRKCTQQERNVUGD-UHFFFAOYSA-N
XLogP3.71
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 135414686) is 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is FRKCTQQERNVUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-11-7-8-13(9-14(11)20)22-15(25)10-27-19-23-17(21)16(18(26)24-19)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,22,25)(H3,21,23,24,26).
What are the key properties of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 400.89 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 135414686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).