5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine

C10H8N6O4 — CID 4140408

IUPAC5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N6O4/c11-9-8(16(19)20)10(13-5-12-9)14-6-2-1-3-7(4-6)15(17)18/h1-5H,(H3,11,12,13,14)
InChIKeyONLYWYZZIVRFEM-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.62
Rot. Bonds4

About 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine

5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine (PubChem CID 4140408) has the molecular formula C10H8N6O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
PubChem CID4140408
Molecular FormulaC10H8N6O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N6O4/c11-9-8(16(19)20)10(13-5-12-9)14-6-2-1-3-7(4-6)15(17)18/h1-5H,(H3,11,12,13,14)
InChIKeyONLYWYZZIVRFEM-UHFFFAOYSA-N
XLogP1.62
TPSA150.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80759446
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one
CID 108779525
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine
CID 108775228
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532740
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine (CID 4140408) is 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine is Nc1ncnc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The InChIKey is ONLYWYZZIVRFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O4/c11-9-8(16(19)20)10(13-5-12-9)14-6-2-1-3-7(4-6)15(17)18/h1-5H,(H3,11,12,13,14).
What are the key properties of 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine has a molecular weight of 276.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 4140408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).