4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine

C18H16ClN5O2 — CID 22532042

IUPAC4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(CNc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClN5O2/c1-12-6-8-13(9-7-12)10-20-17-16(24(25)26)18(22-11-21-17)23-15-5-3-2-4-14(15)19/h2-9,11H,10H2,1H3,(H2,20,21,22,23)
InChIKeyZOJSOYZKGCYILI-UHFFFAOYSA-N
MW369.81 g/mol
LogP4.70
Rot. Bonds6

About 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 22532042) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID22532042
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(CNc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClN5O2/c1-12-6-8-13(9-7-12)10-20-17-16(24(25)26)18(22-11-21-17)23-15-5-3-2-4-14(15)19/h2-9,11H,10H2,1H3,(H2,20,21,22,23)
InChIKeyZOJSOYZKGCYILI-UHFFFAOYSA-N
XLogP4.70
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 54.70
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-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480318
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482023
4-N-tert-butyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23478760
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 22532042) is 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine is Cc1ccc(CNc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZOJSOYZKGCYILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-12-6-8-13(9-7-12)10-20-17-16(24(25)26)18(22-11-21-17)23-15-5-3-2-4-14(15)19/h2-9,11H,10H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 369.81 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22532042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).