2,3-ditert-butyl-8-chloroquinazolin-4-one

C16H21ClN2O — CID 90250761

IUPAC2,3-ditert-butyl-8-chloroquinazolin-4-one
SMILESCC(C)(C)c1nc2c(Cl)cccc2c(=O)n1C(C)(C)C
InChIInChI=1S/C16H21ClN2O/c1-15(2,3)14-18-12-10(8-7-9-11(12)17)13(20)19(14)16(4,5)6/h7-9H,1-6H3
InChIKeyNLYGLWCHXBNUPN-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.10
Rot. Bonds

About 2,3-ditert-butyl-8-chloroquinazolin-4-one

2,3-ditert-butyl-8-chloroquinazolin-4-one (PubChem CID 90250761) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 2,3-ditert-butyl-8-chloroquinazolin-4-one.

Molecular Properties

Compound Name2,3-ditert-butyl-8-chloroquinazolin-4-one
PubChem CID90250761
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name2,3-ditert-butyl-8-chloroquinazolin-4-one
SMILESCC(C)(C)c1nc2c(Cl)cccc2c(=O)n1C(C)(C)C
InChIInChI=1S/C16H21ClN2O/c1-15(2,3)14-18-12-10(8-7-9-11(12)17)13(20)19(14)16(4,5)6/h7-9H,1-6H3
InChIKeyNLYGLWCHXBNUPN-UHFFFAOYSA-N
XLogP4.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-8-chloroquinazolin-4-one?
The IUPAC name of 2,3-ditert-butyl-8-chloroquinazolin-4-one (CID 90250761) is 2,3-ditert-butyl-8-chloroquinazolin-4-one.
What is the SMILES notation for 2,3-ditert-butyl-8-chloroquinazolin-4-one?
The canonical SMILES for 2,3-ditert-butyl-8-chloroquinazolin-4-one is CC(C)(C)c1nc2c(Cl)cccc2c(=O)n1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-8-chloroquinazolin-4-one?
The InChIKey is NLYGLWCHXBNUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-15(2,3)14-18-12-10(8-7-9-11(12)17)13(20)19(14)16(4,5)6/h7-9H,1-6H3.
What are the key properties of 2,3-ditert-butyl-8-chloroquinazolin-4-one?
2,3-ditert-butyl-8-chloroquinazolin-4-one has a molecular weight of 292.81 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-8-chloroquinazolin-4-one is sourced from PubChem (CID 90250761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).