4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine

C18H17N5O2 — CID 23485707

IUPAC4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
SMILESCc1ccc(C)c(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O2/c1-12-8-9-13(2)15(10-12)22-18-16(23(24)25)17(19-11-20-18)21-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyDWMMKPCOJMAXNL-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.49
Rot. Bonds5

About 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine

4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine (PubChem CID 23485707) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
PubChem CID23485707
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
SMILESCc1ccc(C)c(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O2/c1-12-8-9-13(2)15(10-12)22-18-16(23(24)25)17(19-11-20-18)21-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyDWMMKPCOJMAXNL-UHFFFAOYSA-N
XLogP4.49
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.49
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-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485710
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23480383
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine (CID 23485707) is 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine is Cc1ccc(C)c(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The InChIKey is DWMMKPCOJMAXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-8-9-13(2)15(10-12)22-18-16(23(24)25)17(19-11-20-18)21-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine has a molecular weight of 335.37 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 23485707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).