2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one

C7H11N5O4 — CID 135446439

IUPAC2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCC(O)CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N5O4/c1-3(13)2-9-5-4(12(15)16)6(14)11-7(8)10-5/h3,13H,2H2,1H3,(H4,8,9,10,11,14)
InChIKeyKBJYQEBVHGEJRW-UHFFFAOYSA-N
MW229.20 g/mol
LogP-0.95
Rot. Bonds4

About 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one

2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135446439) has the molecular formula C7H11N5O4 and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135446439
Molecular FormulaC7H11N5O4
Molecular Weight229.20 g/mol
Exact Mass229.08
IUPAC Name2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCC(O)CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N5O4/c1-3(13)2-9-5-4(12(15)16)6(14)11-7(8)10-5/h3,13H,2H2,1H3,(H4,8,9,10,11,14)
InChIKeyKBJYQEBVHGEJRW-UHFFFAOYSA-N
XLogP-0.95
TPSA147.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-4-(2-hydroxypropylamino)-5-nitro-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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one (CID 135446439) is 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one is CC(O)CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is KBJYQEBVHGEJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O4/c1-3(13)2-9-5-4(12(15)16)6(14)11-7(8)10-5/h3,13H,2H2,1H3,(H4,8,9,10,11,14).
What are the key properties of 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one?
2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 229.20 g/mol, XLogP of -0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-hydroxypropylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135446439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).