4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one

C16H18N4O2S — CID 135447974

IUPAC4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C16H18N4O2S/c17-14-13(11-6-2-1-3-7-11)15(22)19-16(18-14)23-10-12(21)20-8-4-5-9-20/h1-3,6-7H,4-5,8-10H2,(H3,17,18,19,22)
InChIKeyPGFLQNHHQGSNRQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.73
Rot. Bonds4

About 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one

4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one (PubChem CID 135447974) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one
PubChem CID135447974
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C16H18N4O2S/c17-14-13(11-6-2-1-3-7-11)15(22)19-16(18-14)23-10-12(21)20-8-4-5-9-20/h1-3,6-7H,4-5,8-10H2,(H3,17,18,19,22)
InChIKeyPGFLQNHHQGSNRQ-UHFFFAOYSA-N
XLogP1.73
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one (CID 135447974) is 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one is Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one?
The InChIKey is PGFLQNHHQGSNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c17-14-13(11-6-2-1-3-7-11)15(22)19-16(18-14)23-10-12(21)20-8-4-5-9-20/h1-3,6-7H,4-5,8-10H2,(H3,17,18,19,22).
What are the key properties of 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one?
4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one has a molecular weight of 330.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135447974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).