5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one

C9H14N4O3S — CID 136974461

IUPAC5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCC2CCS(=O)(=O)C2)nc[nH]c1=O
InChIInChI=1S/C9H14N4O3S/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-17(15,16)4-6/h5-6H,1-4,10H2,(H2,11,12,13,14)
InChIKeyYERCGEVDGXIJPR-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.80
Rot. Bonds3

About 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one

5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136974461) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136974461
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCC2CCS(=O)(=O)C2)nc[nH]c1=O
InChIInChI=1S/C9H14N4O3S/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-17(15,16)4-6/h5-6H,1-4,10H2,(H2,11,12,13,14)
InChIKeyYERCGEVDGXIJPR-UHFFFAOYSA-N
XLogP-0.80
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726599
5-amino-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733806
5-amino-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823721
5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136870784
5-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956271
4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956272
5-amino-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136973697
5-amino-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
CID 136974089
5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136974227
5-amino-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136974443
5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974463
5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136976001

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136974461) is 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one is Nc1c(NCC2CCS(=O)(=O)C2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is YERCGEVDGXIJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-17(15,16)4-6/h5-6H,1-4,10H2,(H2,11,12,13,14).
What are the key properties of 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 258.30 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).