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

C20H19ClN4O2S — CID 1264252

IUPAC2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2ccccc2Cl)n1CCc1ccccc1
InChIInChI=1S/C20H19ClN4O2S/c21-15-8-4-5-9-16(15)23-19(27)13-28-20-24-18(26)12-17(22)25(20)11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13,22H2,(H,23,27)
InChIKeyQMKVHLATLMSEHR-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.45
Rot. Bonds7

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

2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide (PubChem CID 1264252) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide
PubChem CID1264252
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2ccccc2Cl)n1CCc1ccccc1
InChIInChI=1S/C20H19ClN4O2S/c21-15-8-4-5-9-16(15)23-19(27)13-28-20-24-18(26)12-17(22)25(20)11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13,22H2,(H,23,27)
InChIKeyQMKVHLATLMSEHR-UHFFFAOYSA-N
XLogP3.45
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide (CID 1264252) is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide is Nc1cc(=O)nc(SCC(=O)Nc2ccccc2Cl)n1CCc1ccccc1.
What is the InChIKey of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide?
The InChIKey is QMKVHLATLMSEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c21-15-8-4-5-9-16(15)23-19(27)13-28-20-24-18(26)12-17(22)25(20)11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13,22H2,(H,23,27).
What are the key properties of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide?
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide has a molecular weight of 414.92 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 1264252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).