4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

C9H12N4O2S — CID 168671926

IUPAC4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNc1nc[nH]c(=O)c1N1CC(CS)CC1=O
InChIInChI=1S/C9H12N4O2S/c10-8-7(9(15)12-4-11-8)13-2-5(3-16)1-6(13)14/h4-5,16H,1-3H2,(H3,10,11,12,15)
InChIKeyMSAOAJOENRUWHX-UHFFFAOYSA-N
MW240.29 g/mol
LogP-0.37
Rot. Bonds2

About 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 168671926) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID168671926
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNc1nc[nH]c(=O)c1N1CC(CS)CC1=O
InChIInChI=1S/C9H12N4O2S/c10-8-7(9(15)12-4-11-8)13-2-5(3-16)1-6(13)14/h4-5,16H,1-3H2,(H3,10,11,12,15)
InChIKeyMSAOAJOENRUWHX-UHFFFAOYSA-N
XLogP-0.37
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682343
1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671942
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
CID 168505923
1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672251
1-(6-amino-2,3-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671334
1-(2-amino-6-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672168
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168661169
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671956

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 168671926) is 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is Nc1nc[nH]c(=O)c1N1CC(CS)CC1=O.
What is the InChIKey of 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is MSAOAJOENRUWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c10-8-7(9(15)12-4-11-8)13-2-5(3-16)1-6(13)14/h4-5,16H,1-3H2,(H3,10,11,12,15).
What are the key properties of 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 240.29 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 168671926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).