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

C18H15ClN4O2S — CID 135455134

IUPAC2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C18H15ClN4O2S/c19-12-6-8-13(9-7-12)21-14(24)10-26-18-22-16(20)15(17(25)23-18)11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24)(H3,20,22,23,25)
InChIKeyARPOBVHTDDPBQQ-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.40
Rot. Bonds5

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

2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 135455134) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID135455134
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C18H15ClN4O2S/c19-12-6-8-13(9-7-12)21-14(24)10-26-18-22-16(20)15(17(25)23-18)11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24)(H3,20,22,23,25)
InChIKeyARPOBVHTDDPBQQ-UHFFFAOYSA-N
XLogP3.40
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.40
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-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (CID 135455134) is 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide is Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1-c1ccccc1.
What is the InChIKey of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is ARPOBVHTDDPBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c19-12-6-8-13(9-7-12)21-14(24)10-26-18-22-16(20)15(17(25)23-18)11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24)(H3,20,22,23,25).
What are the key properties of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 386.86 g/mol, XLogP of 3.40, 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-(4-chlorophenyl)acetamide is sourced from PubChem (CID 135455134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).