4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile

C9H9N5OS — CID 168710214

IUPAC4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CC(S)CC2=O)nc1N
InChIInChI=1S/C9H9N5OS/c10-2-5-3-12-9(13-8(5)11)14-4-6(16)1-7(14)15/h3,6,16H,1,4H2,(H2,11,12,13)
InChIKeyXIZGDIADPTXKCO-UHFFFAOYSA-N
MW235.27 g/mol
LogP-0.03
Rot. Bonds1

About 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile

4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 168710214) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
PubChem CID168710214
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CC(S)CC2=O)nc1N
InChIInChI=1S/C9H9N5OS/c10-2-5-3-12-9(13-8(5)11)14-4-6(16)1-7(14)15/h3,6,16H,1,4H2,(H2,11,12,13)
InChIKeyXIZGDIADPTXKCO-UHFFFAOYSA-N
XLogP-0.03
TPSA95.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168671812
2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168708705
1-(4-aminopyrimidin-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710625
1-quinazolin-2-yl-4-sulfanylpyrrolidin-2-one
CID 168710740
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,2-oxazole-4-carbonitrile
CID 168710285
[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
CID 168710746
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168710005
methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168708485
4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile
CID 131909287
3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile
CID 168709631
1-(4-amino-6-methylpyrimidin-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709149
1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
CID 168708856

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile (CID 168710214) is 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile is N#Cc1cnc(N2CC(S)CC2=O)nc1N.
What is the InChIKey of 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is XIZGDIADPTXKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c10-2-5-3-12-9(13-8(5)11)14-4-6(16)1-7(14)15/h3,6,16H,1,4H2,(H2,11,12,13).
What are the key properties of 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile?
4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 235.27 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 168710214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).