6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine

C17H14ClN5O2 — CID 22531902

IUPAC6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN5O2/c1-11-5-2-3-8-14(11)22-17-15(23(24)25)16(19-10-20-17)21-13-7-4-6-12(18)9-13/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyMYORNYGSPJXUJU-UHFFFAOYSA-N
MW355.79 g/mol
LogP4.83
Rot. Bonds5

About 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine

6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22531902) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22531902
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN5O2/c1-11-5-2-3-8-14(11)22-17-15(23(24)25)16(19-10-20-17)21-13-7-4-6-12(18)9-13/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyMYORNYGSPJXUJU-UHFFFAOYSA-N
XLogP4.83
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
6-(2-tert-butylhydrazinyl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532548
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 22531902) is 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1ccccc1Nc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is MYORNYGSPJXUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c1-11-5-2-3-8-14(11)22-17-15(23(24)25)16(19-10-20-17)21-13-7-4-6-12(18)9-13/h2-10H,1H3,(H2,19,20,21,22).
What are the key properties of 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 355.79 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22531902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).