4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine

C24H23FN6O — CID 22675213

IUPAC4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2c(-c3ccc(F)cc3)nnn2C2CCOC2)n1)c1ccccc1
InChIInChI=1S/C24H23FN6O/c1-16(17-5-3-2-4-6-17)27-24-26-13-11-21(28-24)23-22(18-7-9-19(25)10-8-18)29-30-31(23)20-12-14-32-15-20/h2-11,13,16,20H,12,14-15H2,1H3,(H,26,27,28)
InChIKeyQDSIAZLNCPRJNX-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.68
Rot. Bonds6

About 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine

4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 22675213) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID22675213
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2c(-c3ccc(F)cc3)nnn2C2CCOC2)n1)c1ccccc1
InChIInChI=1S/C24H23FN6O/c1-16(17-5-3-2-4-6-17)27-24-26-13-11-21(28-24)23-22(18-7-9-19(25)10-8-18)29-30-31(23)20-12-14-32-15-20/h2-11,13,16,20H,12,14-15H2,1H3,(H,26,27,28)
InChIKeyQDSIAZLNCPRJNX-UHFFFAOYSA-N
XLogP4.68
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 162424582
methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
CID 10117476
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
CID 91422675
4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59988454
4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 58824370
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486148
4-[4-(4-fluorophenyl)-2-pyridin-4-yl-1,3-oxazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18515969
4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane
CID 163562723
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486140
4-[2-(4-fluorophenyl)-7-[[methyl(oxolan-2-ylmethyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 75027134
4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide
CID 44568361

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 22675213) is 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-c2c(-c3ccc(F)cc3)nnn2C2CCOC2)n1)c1ccccc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is QDSIAZLNCPRJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O/c1-16(17-5-3-2-4-6-17)27-24-26-13-11-21(28-24)23-22(18-7-9-19(25)10-8-18)29-30-31(23)20-12-14-32-15-20/h2-11,13,16,20H,12,14-15H2,1H3,(H,26,27,28).
What are the key properties of 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 430.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 22675213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).