4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine

C18H16N6O4 — CID 23495274

IUPAC4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C18H16N6O4/c1-11-5-3-8-15(12(11)2)22-18-16(24(27)28)17(19-10-20-18)21-13-6-4-7-14(9-13)23(25)26/h3-10H,1-2H3,(H2,19,20,21,22)
InChIKeyKDHYSOXCLQRSLM-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.40
Rot. Bonds6

About 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine

4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine (PubChem CID 23495274) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
PubChem CID23495274
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C18H16N6O4/c1-11-5-3-8-15(12(11)2)22-18-16(24(27)28)17(19-10-20-18)21-13-6-4-7-14(9-13)23(25)26/h3-10H,1-2H3,(H2,19,20,21,22)
InChIKeyKDHYSOXCLQRSLM-UHFFFAOYSA-N
XLogP4.40
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.40
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'}

Analyze 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine 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

4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495277
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486502
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23495381

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine (CID 23495274) is 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])c1C.
What is the InChIKey of 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The InChIKey is KDHYSOXCLQRSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-11-5-3-8-15(12(11)2)22-18-16(24(27)28)17(19-10-20-18)21-13-6-4-7-14(9-13)23(25)26/h3-10H,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine has a molecular weight of 380.36 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23495274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).