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

C17H20N4O2S — CID 895520

IUPAC(2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
SMILESC=CCn1c(N)cc(=O)nc1S[C@@H](C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C17H20N4O2S/c1-4-9-21-14(18)10-15(22)20-17(21)24-12(3)16(23)19-13-7-5-11(2)6-8-13/h4-8,10,12H,1,9,18H2,2-3H3,(H,19,23)/t12-/m0/s1
InChIKeyNZDVNTRLDKNYCP-LBPRGKRZSA-N
MW344.44 g/mol
LogP2.44
Rot. Bonds6

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

(2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide (PubChem CID 895520) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
PubChem CID895520
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
SMILESC=CCn1c(N)cc(=O)nc1S[C@@H](C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C17H20N4O2S/c1-4-9-21-14(18)10-15(22)20-17(21)24-12(3)16(23)19-13-7-5-11(2)6-8-13/h4-8,10,12H,1,9,18H2,2-3H3,(H,19,23)/t12-/m0/s1
InChIKeyNZDVNTRLDKNYCP-LBPRGKRZSA-N
XLogP2.44
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.44
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

2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 2946118
(2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide
CID 7220191
(2R)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7876188
(2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide
CID 1264259
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16502682
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25409442
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
N-(4-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407779
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048
4-[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 4779787
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide (CID 895520) is (2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide is C=CCn1c(N)cc(=O)nc1S[C@@H](C)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
The InChIKey is NZDVNTRLDKNYCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-4-9-21-14(18)10-15(22)20-17(21)24-12(3)16(23)19-13-7-5-11(2)6-8-13/h4-8,10,12H,1,9,18H2,2-3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
(2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide has a molecular weight of 344.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 895520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).