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

C17H14ClN5O2 — CID 22532829

IUPAC4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN5O2/c1-11-2-6-13(7-3-11)21-16-15(23(24)25)17(20-10-19-16)22-14-8-4-12(18)5-9-14/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyJELXXLKPNRKOSO-UHFFFAOYSA-N
MW355.79 g/mol
LogP4.83
Rot. Bonds5

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

4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22532829) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22532829
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN5O2/c1-11-2-6-13(7-3-11)21-16-15(23(24)25)17(20-10-19-16)22-14-8-4-12(18)5-9-14/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyJELXXLKPNRKOSO-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

6-N-(4-chlorophenyl)-4-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22533008
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
6-N-(4-chlorophenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482683
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
6-N-(4-chlorophenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530912
4-N-(2-ethylphenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482682

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 22532829) is 4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is JELXXLKPNRKOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c1-11-2-6-13(7-3-11)21-16-15(23(24)25)17(20-10-19-16)22-14-8-4-12(18)5-9-14/h2-10H,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(4-chlorophenyl)-6-N-(4-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 4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22532829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).