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

C11H11N3OS — CID 135412524

IUPAC4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C11H11N3OS/c12-9-6-10(15)14-11(13-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14,15)
InChIKeyUSCKGDQJCBTIGK-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.64
Rot. Bonds3

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

4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135412524) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
PubChem CID135412524
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C11H11N3OS/c12-9-6-10(15)14-11(13-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14,15)
InChIKeyUSCKGDQJCBTIGK-UHFFFAOYSA-N
XLogP1.64
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[(3-iodophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135476156
4-amino-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135463640
2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136846961
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136999058
4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135965777
4-amino-2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136733822
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136712481
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
4-amino-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135500710

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one (CID 135412524) is 4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2ccccc2)n1.
What is the InChIKey of 4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is USCKGDQJCBTIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c12-9-6-10(15)14-11(13-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14,15).
What are the key properties of 4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one?
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 233.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135412524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).