6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine

C17H16N6O2 — CID 23482023

IUPAC6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine
SMILESCc1ccc(CNc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O2/c1-12-2-4-13(5-3-12)10-19-16-15(23(24)25)17(21-11-20-16)22-14-6-8-18-9-7-14/h2-9,11H,10H2,1H3,(H2,18,19,20,21,22)
InChIKeyZWFISGYUFWJMAT-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.44
Rot. Bonds6

About 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine

6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 23482023) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine
PubChem CID23482023
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine
SMILESCc1ccc(CNc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O2/c1-12-2-4-13(5-3-12)10-19-16-15(23(24)25)17(21-11-20-16)22-14-6-8-18-9-7-14/h2-9,11H,10H2,1H3,(H2,18,19,20,21,22)
InChIKeyZWFISGYUFWJMAT-UHFFFAOYSA-N
XLogP3.44
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533710
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
4-N-tert-butyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23478760
6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80772884
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22532042
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
4-methyl-N-[(4-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903275
4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488750

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine (CID 23482023) is 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine is Cc1ccc(CNc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine?
The InChIKey is ZWFISGYUFWJMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-12-2-4-13(5-3-12)10-19-16-15(23(24)25)17(21-11-20-16)22-14-6-8-18-9-7-14/h2-9,11H,10H2,1H3,(H2,18,19,20,21,22).
What are the key properties of 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine?
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 336.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23482023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).