4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine

C21H21FN6 — CID 122630378

IUPAC4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine
SMILESCc1ccc(Cn2nnc3cc(-c4ccnc(NC(C)C)n4)ccc32)cc1F
InChIInChI=1S/C21H21FN6/c1-13(2)24-21-23-9-8-18(25-21)16-6-7-20-19(11-16)26-27-28(20)12-15-5-4-14(3)17(22)10-15/h4-11,13H,12H2,1-3H3,(H,23,24,25)
InChIKeyWUAYTWDELGLIBG-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.20
Rot. Bonds5

About 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine

4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine (PubChem CID 122630378) has the molecular formula C21H21FN6 and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine
PubChem CID122630378
Molecular FormulaC21H21FN6
Molecular Weight376.44 g/mol
Exact Mass376.18
IUPAC Name4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine
SMILESCc1ccc(Cn2nnc3cc(-c4ccnc(NC(C)C)n4)ccc32)cc1F
InChIInChI=1S/C21H21FN6/c1-13(2)24-21-23-9-8-18(25-21)16-6-7-20-19(11-16)26-27-28(20)12-15-5-4-14(3)17(22)10-15/h4-11,13H,12H2,1-3H3,(H,23,24,25)
InChIKeyWUAYTWDELGLIBG-UHFFFAOYSA-N
XLogP4.20
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-propan-2-ylpyrimidin-2-amine
CID 122619901
4-[1-[(3,3-difluorocyclobutyl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219151
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219136
N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 18342778
6-[[5-[3-fluoro-4-(2-methylpropoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 54670881
5-(3-chloropyrazin-2-yl)-1-[(4-methoxyphenyl)methyl]benzotriazole
CID 169108234
(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
CID 118219238
6-[[5-(3-fluorophenyl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 54670606
4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630398
4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375876
[4-(3,4-dimethylphenyl)pyrimidin-2-yl]hydrazine
CID 95915885
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 90465127

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine (CID 122630378) is 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine is Cc1ccc(Cn2nnc3cc(-c4ccnc(NC(C)C)n4)ccc32)cc1F.
What is the InChIKey of 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is WUAYTWDELGLIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6/c1-13(2)24-21-23-9-8-18(25-21)16-6-7-20-19(11-16)26-27-28(20)12-15-5-4-14(3)17(22)10-15/h4-11,13H,12H2,1-3H3,(H,23,24,25).
What are the key properties of 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine?
4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 376.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 122630378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).