8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C21H14F3N3O — CID 137108978

IUPAC8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cc(-c4ccncc4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H14F3N3O/c1-12-3-2-4-17-18(12)26-19(27-20(17)28)15-9-14(13-5-7-25-8-6-13)10-16(11-15)21(22,23)24/h2-11H,1H3,(H,26,27,28)
InChIKeyJZWUHFPFHYYXKG-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.98
Rot. Bonds2

About 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 137108978) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID137108978
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cc(-c4ccncc4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H14F3N3O/c1-12-3-2-4-17-18(12)26-19(27-20(17)28)15-9-14(13-5-7-25-8-6-13)10-16(11-15)21(22,23)24/h2-11H,1H3,(H,26,27,28)
InChIKeyJZWUHFPFHYYXKG-UHFFFAOYSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 137108978) is 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(-c3cc(-c4ccncc4)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is JZWUHFPFHYYXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c1-12-3-2-4-17-18(12)26-19(27-20(17)28)15-9-14(13-5-7-25-8-6-13)10-16(11-15)21(22,23)24/h2-11H,1H3,(H,26,27,28).
What are the key properties of 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 381.36 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137108978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).