2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide

C16H17ClN4O2S — CID 2946118

IUPAC2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide
SMILESC=CCn1c(N)cc(=O)nc1SC(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O2S/c1-3-8-21-13(18)9-14(22)20-16(21)24-10(2)15(23)19-12-6-4-11(17)5-7-12/h3-7,9-10H,1,8,18H2,2H3,(H,19,23)
InChIKeyHVTUSXVJMHXHAF-UHFFFAOYSA-N
MW364.86 g/mol
LogP2.78
Rot. Bonds6

About 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide

2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide (PubChem CID 2946118) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide
PubChem CID2946118
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide
SMILESC=CCn1c(N)cc(=O)nc1SC(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O2S/c1-3-8-21-13(18)9-14(22)20-16(21)24-10(2)15(23)19-12-6-4-11(17)5-7-12/h3-7,9-10H,1,8,18H2,2H3,(H,19,23)
InChIKeyHVTUSXVJMHXHAF-UHFFFAOYSA-N
XLogP2.78
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 895520
(2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide
CID 1264259
(2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide
CID 7220191
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2563082
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782487
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25409442
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 19574848

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide?
The IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide (CID 2946118) is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide is C=CCn1c(N)cc(=O)nc1SC(C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide?
The InChIKey is HVTUSXVJMHXHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c1-3-8-21-13(18)9-14(22)20-16(21)24-10(2)15(23)19-12-6-4-11(17)5-7-12/h3-7,9-10H,1,8,18H2,2H3,(H,19,23).
What are the key properties of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide?
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide has a molecular weight of 364.86 g/mol, XLogP of 2.78, 6 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-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 2946118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).