4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine

C17H15N5O2 — CID 22531784

IUPAC4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O2/c1-12-7-9-14(10-8-12)21-17-15(22(23)24)16(18-11-19-17)20-13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,19,20,21)
InChIKeyBWVWUPWVKADZEC-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.18
Rot. Bonds5

About 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine

4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine (PubChem CID 22531784) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
PubChem CID22531784
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O2/c1-12-7-9-14(10-8-12)21-17-15(22(23)24)16(18-11-19-17)20-13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,19,20,21)
InChIKeyBWVWUPWVKADZEC-UHFFFAOYSA-N
XLogP4.18
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.18
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

N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
4-N-(2-ethylphenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482682
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine (CID 22531784) is 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The InChIKey is BWVWUPWVKADZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-12-7-9-14(10-8-12)21-17-15(22(23)24)16(18-11-19-17)20-13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine has a molecular weight of 321.34 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 22531784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).