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

C17H13ClN6O4 — CID 23484007

IUPAC4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN6O4/c1-10-13(18)6-3-7-14(10)22-17-15(24(27)28)16(19-9-20-17)21-11-4-2-5-12(8-11)23(25)26/h2-9H,1H3,(H2,19,20,21,22)
InChIKeyIUGGCCRJDDONDO-UHFFFAOYSA-N
MW400.78 g/mol
LogP4.74
Rot. Bonds6

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

4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine (PubChem CID 23484007) has the molecular formula C17H13ClN6O4 and a molecular weight of 400.78 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
PubChem CID23484007
Molecular FormulaC17H13ClN6O4
Molecular Weight400.78 g/mol
Exact Mass400.07
IUPAC Name4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN6O4/c1-10-13(18)6-3-7-14(10)22-17-15(24(27)28)16(19-9-20-17)21-11-4-2-5-12(8-11)23(25)26/h2-9H,1H3,(H2,19,20,21,22)
InChIKeyIUGGCCRJDDONDO-UHFFFAOYSA-N
XLogP4.74
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.74
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-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23483919
1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484014
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine (CID 23484007) is 4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine is Cc1c(Cl)cccc1Nc1ncnc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The InChIKey is IUGGCCRJDDONDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O4/c1-10-13(18)6-3-7-14(10)22-17-15(24(27)28)16(19-9-20-17)21-11-4-2-5-12(8-11)23(25)26/h2-9H,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine has a molecular weight of 400.78 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23484007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).