1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one

C18H16F3N3O — CID 151923399

IUPAC1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one
SMILESCC(C)Nc1nc(=O)n(-c2ccccc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H16F3N3O/c1-11(2)22-16-14-9-8-12(18(19,20)21)10-15(14)24(17(25)23-16)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,22,23,25)
InChIKeySXFZBYMTZZGIJA-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.22
Rot. Bonds3

About 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one

1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 151923399) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID151923399
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one
SMILESCC(C)Nc1nc(=O)n(-c2ccccc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H16F3N3O/c1-11(2)22-16-14-9-8-12(18(19,20)21)10-15(14)24(17(25)23-16)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,22,23,25)
InChIKeySXFZBYMTZZGIJA-UHFFFAOYSA-N
XLogP4.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one (CID 151923399) is 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one is CC(C)Nc1nc(=O)n(-c2ccccc2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is SXFZBYMTZZGIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-11(2)22-16-14-9-8-12(18(19,20)21)10-15(14)24(17(25)23-16)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,22,23,25).
What are the key properties of 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one?
1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 347.34 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(propan-2-ylamino)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 151923399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).