3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one

C14H16F2N2O — CID 163775535

IUPAC3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one
SMILESCC(C)C(C)Cn1cnc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C14H16F2N2O/c1-8(2)9(3)6-18-7-17-13-5-12(16)11(15)4-10(13)14(18)19/h4-5,7-9H,6H2,1-3H3
InChIKeyMKCDUYYPNWVRKX-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.97
Rot. Bonds3

About 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one

3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one (PubChem CID 163775535) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one
PubChem CID163775535
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one
SMILESCC(C)C(C)Cn1cnc2cc(F)c(F)cc2c1=O
InChIInChI=1S/C14H16F2N2O/c1-8(2)9(3)6-18-7-17-13-5-12(16)11(15)4-10(13)14(18)19/h4-5,7-9H,6H2,1-3H3
InChIKeyMKCDUYYPNWVRKX-UHFFFAOYSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one?
The IUPAC name of 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one (CID 163775535) is 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one.
What is the SMILES notation for 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one?
The canonical SMILES for 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one is CC(C)C(C)Cn1cnc2cc(F)c(F)cc2c1=O.
What is the InChIKey of 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one?
The InChIKey is MKCDUYYPNWVRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c1-8(2)9(3)6-18-7-17-13-5-12(16)11(15)4-10(13)14(18)19/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one?
3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one has a molecular weight of 266.29 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one is sourced from PubChem (CID 163775535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).