4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one

C15H18N4OS — CID 135476467

IUPAC4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESNc1nc(SCc2ccccc2)[nH]c(=O)c1N1CCCC1
InChIInChI=1S/C15H18N4OS/c16-13-12(19-8-4-5-9-19)14(20)18-15(17-13)21-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H3,16,17,18,20)
InChIKeyDNMFKNGRMNHLSY-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.24
Rot. Bonds4

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

4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one (PubChem CID 135476467) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one
PubChem CID135476467
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESNc1nc(SCc2ccccc2)[nH]c(=O)c1N1CCCC1
InChIInChI=1S/C15H18N4OS/c16-13-12(19-8-4-5-9-19)14(20)18-15(17-13)21-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H3,16,17,18,20)
InChIKeyDNMFKNGRMNHLSY-UHFFFAOYSA-N
XLogP2.24
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one
CID 135507265
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135555955
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
CID 136616116
2-benzylsulfanyl-6-(2-phenylethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137316890
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625
2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434170
3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one
CID 136923271
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one (CID 135476467) is 4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one is Nc1nc(SCc2ccccc2)[nH]c(=O)c1N1CCCC1.
What is the InChIKey of 4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is DNMFKNGRMNHLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c16-13-12(19-8-4-5-9-19)14(20)18-15(17-13)21-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H3,16,17,18,20).
What are the key properties of 4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one?
4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 302.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzylsulfanyl-5-pyrrolidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135476467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).