2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one

C10H9N7O5 — CID 135455399

IUPAC2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H9N7O5/c11-8-7(9(18)15-10(12)14-8)13-5-2-1-4(16(19)20)3-6(5)17(21)22/h1-3,13H,(H5,11,12,14,15,18)
InChIKeyZOKLFFDMLBVCNA-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.49
Rot. Bonds4

About 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one

2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one (PubChem CID 135455399) has the molecular formula C10H9N7O5 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one
PubChem CID135455399
Molecular FormulaC10H9N7O5
Molecular Weight307.23 g/mol
Exact Mass307.07
IUPAC Name2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H9N7O5/c11-8-7(9(18)15-10(12)14-8)13-5-2-1-4(16(19)20)3-6(5)17(21)22/h1-3,13H,(H5,11,12,14,15,18)
InChIKeyZOKLFFDMLBVCNA-UHFFFAOYSA-N
XLogP0.49
TPSA196.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,4-diamino-5-(2,4-dinitroanilino)-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

benzene;(2,4-dinitrophenyl)hydrazine
CID 159646359
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione
CID 5198221
5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-hydroxy-2-methyl-1H-pyrimidin-6-one
CID 135455298
(2,4-dinitrophenyl)cyanamide
CID 12679048
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135580287
4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530294
(2,4-dinitrophenyl)carbamic acid
CID 154114547

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one (CID 135455399) is 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one is Nc1nc(N)c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one?
The InChIKey is ZOKLFFDMLBVCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7O5/c11-8-7(9(18)15-10(12)14-8)13-5-2-1-4(16(19)20)3-6(5)17(21)22/h1-3,13H,(H5,11,12,14,15,18).
What are the key properties of 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one?
2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one has a molecular weight of 307.23 g/mol, XLogP of 0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135455399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).