4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine

C15H16FN7O — CID 137394991

IUPAC4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCCOc1cc(F)ccc1N(Cc1cn[nH]n1)c1ccnc(N)n1
InChIInChI=1S/C15H16FN7O/c1-2-24-13-7-10(16)3-4-12(13)23(9-11-8-19-22-21-11)14-5-6-18-15(17)20-14/h3-8H,2,9H2,1H3,(H2,17,18,20)(H,19,21,22)
InChIKeyKWBVVEQMYHOLGJ-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.05
Rot. Bonds6

About 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine

4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 137394991) has the molecular formula C15H16FN7O and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID137394991
Molecular FormulaC15H16FN7O
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCCOc1cc(F)ccc1N(Cc1cn[nH]n1)c1ccnc(N)n1
InChIInChI=1S/C15H16FN7O/c1-2-24-13-7-10(16)3-4-12(13)23(9-11-8-19-22-21-11)14-5-6-18-15(17)20-14/h3-8H,2,9H2,1H3,(H2,17,18,20)(H,19,21,22)
InChIKeyKWBVVEQMYHOLGJ-UHFFFAOYSA-N
XLogP2.05
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-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

2-(4-Imidazol-1-yl-phenoxymethyl)-pyridine
CID 44341428
1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595693
US9765058, Example 2-2-10
CID 86580572
2-[4-(2-Methoxyphenyl)piperazin-1-ylmethyl]-5-(pyrazol-1-yl)imidazo[1,2-a]pyridine
CID 11689612
1-(2-methoxyphenyl)-4-((1-(pyridin-2-yl)-1H-pyrazol-4-yl)methyl)piperazine
CID 44412482
2-(4-(2-Methoxyphenyl)piperazin-1-ylmethyl)imidazo(1,2-a)pyridine
CID 6469693
n3-(3-Fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(pyridin-2-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24987305
n3-(2-Methoxy-phenyl)-1-pyridin-2-yl-1h-[1,2,4]triazole-3,5-diamine
CID 56595687
6-(5-fluoro-6-methyl-pyridin-2-yl)-2-phenoxymethyl-6H-imidazo[1,2-c]pyrimidin-5-one
CID 68290971
4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 117887507
CID 118051925
CID 118051925
US10071988, Example 167
CID 130302351

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine (CID 137394991) is 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine is CCOc1cc(F)ccc1N(Cc1cn[nH]n1)c1ccnc(N)n1.
What is the InChIKey of 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is KWBVVEQMYHOLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN7O/c1-2-24-13-7-10(16)3-4-12(13)23(9-11-8-19-22-21-11)14-5-6-18-15(17)20-14/h3-8H,2,9H2,1H3,(H2,17,18,20)(H,19,21,22).
What are the key properties of 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine?
4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 329.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(2H-triazol-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 137394991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).