2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide

C20H19ClN4O2S — CID 1264253

IUPAC2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2cccc(Cl)c2)n1CCc1ccccc1
InChIInChI=1S/C20H19ClN4O2S/c21-15-7-4-8-16(11-15)23-19(27)13-28-20-24-18(26)12-17(22)25(20)10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13,22H2,(H,23,27)
InChIKeyVCHOLFBDTNNTQV-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.45
Rot. Bonds7

About 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide

2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide (PubChem CID 1264253) 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-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide
PubChem CID1264253
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2cccc(Cl)c2)n1CCc1ccccc1
InChIInChI=1S/C20H19ClN4O2S/c21-15-7-4-8-16(11-15)23-19(27)13-28-20-24-18(26)12-17(22)25(20)10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13,22H2,(H,23,27)
InChIKeyVCHOLFBDTNNTQV-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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Related Compounds

(2E)-2-(benzylimino)-N-(4-chlorophenyl)-1,3-thiazolidine-3-carboxamide
CID 917438
4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-dimethylaminophenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797263
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-cyclohexylacetamide
CID 2171845
2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chlorophenyl)propanamide
CID 2945339
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135433174
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-6-propyl-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546918
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
2-[(3,4-Difluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871151
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871298
2-[(4-Methylphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871300
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871316
2-{[6-amino-4-oxo-1-(prop-2-en-1-yl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 753421

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide (CID 1264253) is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide is Nc1cc(=O)nc(SCC(=O)Nc2cccc(Cl)c2)n1CCc1ccccc1.
What is the InChIKey of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide?
The InChIKey is VCHOLFBDTNNTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c21-15-7-4-8-16(11-15)23-19(27)13-28-20-24-18(26)12-17(22)25(20)10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13,22H2,(H,23,27).
What are the key properties of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide?
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-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-(3-chlorophenyl)acetamide is sourced from PubChem (CID 1264253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).