6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C18H17N5O3 — CID 22526954

IUPAC6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O3/c1-22(14-6-4-3-5-7-14)18-16(23(24)25)17(19-12-20-18)21-13-8-10-15(26-2)11-9-13/h3-12H,1-2H3,(H,19,20,21)
InChIKeyTWKFXJZBNZUUBN-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.90
Rot. Bonds6

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

6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 22526954) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
PubChem CID22526954
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O3/c1-22(14-6-4-3-5-7-14)18-16(23(24)25)17(19-12-20-18)21-13-8-10-15(26-2)11-9-13/h3-12H,1-2H3,(H,19,20,21)
InChIKeyTWKFXJZBNZUUBN-UHFFFAOYSA-N
XLogP3.90
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
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'}

Analyze 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,2-diphenylhydrazinyl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 22530658
6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526972
6-hydrazinyl-N-(4-methoxyphenyl)-N-methyl-5-nitropyrimidin-4-amine
CID 80900384
6-N-(1,3-benzodioxol-5-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23480601
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527016
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22533446
4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526939
6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527101
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 22526954) is 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is TWKFXJZBNZUUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-22(14-6-4-3-5-7-14)18-16(23(24)25)17(19-12-20-18)21-13-8-10-15(26-2)11-9-13/h3-12H,1-2H3,(H,19,20,21).
What are the key properties of 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 351.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 22526954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).