4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one

C13H16N4O2S — CID 136858475

IUPAC4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCCCOc1cccc(Sc2nc(N)cc(=O)[nH]2)c1N
InChIInChI=1S/C13H16N4O2S/c1-2-6-19-8-4-3-5-9(12(8)15)20-13-16-10(14)7-11(18)17-13/h3-5,7H,2,6,15H2,1H3,(H3,14,16,17,18)
InChIKeyQVSKUEAOFHNKOL-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.87
Rot. Bonds5

About 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one

4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 136858475) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID136858475
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCCCOc1cccc(Sc2nc(N)cc(=O)[nH]2)c1N
InChIInChI=1S/C13H16N4O2S/c1-2-6-19-8-4-3-5-9(12(8)15)20-13-16-10(14)7-11(18)17-13/h3-5,7H,2,6,15H2,1H3,(H3,14,16,17,18)
InChIKeyQVSKUEAOFHNKOL-UHFFFAOYSA-N
XLogP1.87
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[2-[(1R)-1-aminoethyl]-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one
CID 136825935
4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one
CID 136825934
4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547371
4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547369
4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547394
ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 135970719
4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547379
ethyl 6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate
CID 136919468
4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 136962428
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547357
4-amino-2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 136835819

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one (CID 136858475) is 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one is CCCOc1cccc(Sc2nc(N)cc(=O)[nH]2)c1N.
What is the InChIKey of 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is QVSKUEAOFHNKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-6-19-8-4-3-5-9(12(8)15)20-13-16-10(14)7-11(18)17-13/h3-5,7H,2,6,15H2,1H3,(H3,14,16,17,18).
What are the key properties of 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 292.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136858475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).