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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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).