2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide

C21H20N4O2S — CID 1296709

IUPAC2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-2-13-24-18(22)14-19(26)23-21(24)28-15-20(27)25(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,14H,1,13,15,22H2
InChIKeyPBZLLGQCIFEBIX-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.47
Rot. Bonds7

About 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide

2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide (PubChem CID 1296709) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide
PubChem CID1296709
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-2-13-24-18(22)14-19(26)23-21(24)28-15-20(27)25(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,14H,1,13,15,22H2
InChIKeyPBZLLGQCIFEBIX-UHFFFAOYSA-N
XLogP3.47
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Diphenyl-N'-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea
CID 650974
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-cyclohexylacetamide
CID 2171845
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 753421
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 135464466
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2946221
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-N-(4,5-dihydro-5-methyl-2-thiazolyl)-Na(2)-phenylurea
CID 2997967
3,6-dimethyl-2-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4151798
2-((2-((4-acetamidophenyl)amino)-2-oxoethyl)thio)-1-methyl-6-oxo-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 18572132
2-[({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)sulfanyl]-N-phenylacetamide
CID 20961886
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)propanamide
CID 42739082
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 71600974

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide?
The IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide (CID 1296709) is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide.
What is the SMILES notation for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide?
The canonical SMILES for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide is C=CCn1c(N)cc(=O)nc1SCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide?
The InChIKey is PBZLLGQCIFEBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-2-13-24-18(22)14-19(26)23-21(24)28-15-20(27)25(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,14H,1,13,15,22H2.
What are the key properties of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide?
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diphenylacetamide has a molecular weight of 392.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 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,N-diphenylacetamide is sourced from PubChem (CID 1296709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).