4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine

C24H25FN6O — CID 10181225

IUPAC4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
SMILESCCOCCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C24H25FN6O/c1-2-32-17-16-31-23(22(29-30-31)19-8-10-20(25)11-9-19)21-13-15-27-24(28-21)26-14-12-18-6-4-3-5-7-18/h3-11,13,15H,2,12,14,16-17H2,1H3,(H,26,27,28)
InChIKeyKSFAVQYEGQOFMM-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.23
Rot. Bonds10

About 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine

4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine (PubChem CID 10181225) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
PubChem CID10181225
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
SMILESCCOCCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C24H25FN6O/c1-2-32-17-16-31-23(22(29-30-31)19-8-10-20(25)11-9-19)21-13-15-27-24(28-21)26-14-12-18-6-4-3-5-7-18/h3-11,13,15H,2,12,14,16-17H2,1H3,(H,26,27,28)
InChIKeyKSFAVQYEGQOFMM-UHFFFAOYSA-N
XLogP4.23
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone
CID 10226096
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone
CID 10275880
(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone
CID 10278574
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(oxolan-2-yl)methanone
CID 10139304
2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine
CID 22726004
4-ethoxy-N-(2-phenylethyl)pyrimidin-2-amine
CID 112636504
4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
CID 70104293
N-[2-(4-aminophenyl)ethyl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;molecular hydrogen
CID 157054344
N-[2-(4-fluorophenyl)ethyl]-4-methylpyrimidin-2-amine
CID 55152107
5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-(1-phenylethyl)imidazol-2-amine
CID 10273648
5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine
CID 59068570
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine (CID 10181225) is 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine is CCOCCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1.
What is the InChIKey of 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine?
The InChIKey is KSFAVQYEGQOFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-2-32-17-16-31-23(22(29-30-31)19-8-10-20(25)11-9-19)21-13-15-27-24(28-21)26-14-12-18-6-4-3-5-7-18/h3-11,13,15H,2,12,14,16-17H2,1H3,(H,26,27,28).
What are the key properties of 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine?
4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine has a molecular weight of 432.50 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 10181225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).