8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one

C20H16Cl2F3N3O — CID 118042848

IUPAC8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1CC1CCC1
InChIInChI=1S/C20H16Cl2F3N3O/c21-14-5-4-12(6-11-2-1-3-11)17(9-14)27-28-10-26-18-15(19(28)29)7-13(8-16(18)22)20(23,24)25/h4-5,7-11,27H,1-3,6H2
InChIKeyIUGIEWMMZFCLQW-UHFFFAOYSA-N
MW442.27 g/mol
LogP5.94
Rot. Bonds4

About 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042848) has the molecular formula C20H16Cl2F3N3O and a molecular weight of 442.27 g/mol. Its IUPAC name is 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042848
Molecular FormulaC20H16Cl2F3N3O
Molecular Weight442.27 g/mol
Exact Mass441.06
IUPAC Name8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1CC1CCC1
InChIInChI=1S/C20H16Cl2F3N3O/c21-14-5-4-12(6-11-2-1-3-11)17(9-14)27-28-10-26-18-15(19(28)29)7-13(8-16(18)22)20(23,24)25/h4-5,7-11,27H,1-3,6H2
InChIKeyIUGIEWMMZFCLQW-UHFFFAOYSA-N
XLogP5.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one (CID 118042848) is 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one is O=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1CC1CCC1.
What is the InChIKey of 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is IUGIEWMMZFCLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O/c21-14-5-4-12(6-11-2-1-3-11)17(9-14)27-28-10-26-18-15(19(28)29)7-13(8-16(18)22)20(23,24)25/h4-5,7-11,27H,1-3,6H2.
What are the key properties of 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 442.27 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[5-chloro-2-(cyclobutylmethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).