4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one

C17H15N3OS — CID 135414689

IUPAC4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCc2ccccc2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C17H15N3OS/c18-15-14(13-9-5-2-6-10-13)16(21)20-17(19-15)22-11-12-7-3-1-4-8-12/h1-10H,11H2,(H3,18,19,20,21)
InChIKeyGNFKDFXYMIFLAX-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.31
Rot. Bonds4

About 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one

4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one (PubChem CID 135414689) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one
PubChem CID135414689
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCc2ccccc2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C17H15N3OS/c18-15-14(13-9-5-2-6-10-13)16(21)20-17(19-15)22-11-12-7-3-1-4-8-12/h1-10H,11H2,(H3,18,19,20,21)
InChIKeyGNFKDFXYMIFLAX-UHFFFAOYSA-N
XLogP3.31
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-2-benzylsulfanyl-5-phenyl-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

6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743
6-Benzyl-5-methyl-2-(4-tert-butylbenzylthio)pyrimidin-4(3H)-one
CID 136086746
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
5-benzyl-6-hydroxy-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin-4(3H)-one
CID 1911549
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one (CID 135414689) is 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one is Nc1nc(SCc2ccccc2)[nH]c(=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one?
The InChIKey is GNFKDFXYMIFLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c18-15-14(13-9-5-2-6-10-13)16(21)20-17(19-15)22-11-12-7-3-1-4-8-12/h1-10H,11H2,(H3,18,19,20,21).
What are the key properties of 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one?
4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one has a molecular weight of 309.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzylsulfanyl-5-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135414689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).