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

C13H13ClN4O2S — CID 135433174

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C13H13ClN4O2S/c1-7-2-3-8(4-9(7)14)16-12(20)6-21-13-17-10(15)5-11(19)18-13/h2-5H,6H2,1H3,(H,16,20)(H3,15,17,18,19)
InChIKeyPNEPCEHOCQRFRW-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.04
Rot. Bonds4

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

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 135433174) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID135433174
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C13H13ClN4O2S/c1-7-2-3-8(4-9(7)14)16-12(20)6-21-13-17-10(15)5-11(19)18-13/h2-5H,6H2,1H3,(H,16,20)(H3,15,17,18,19)
InChIKeyPNEPCEHOCQRFRW-UHFFFAOYSA-N
XLogP2.04
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.04
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-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 135433174) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is PNEPCEHOCQRFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-7-2-3-8(4-9(7)14)16-12(20)6-21-13-17-10(15)5-11(19)18-13/h2-5H,6H2,1H3,(H,16,20)(H3,15,17,18,19).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 324.79 g/mol, XLogP of 2.04, 4 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-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 135433174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).