8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one

C14H13BrN4O — CID 169154961

IUPAC8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one
SMILESCc1cc(Br)c2nc(-c3ccn(C)n3)n(C)c(=O)c2c1
InChIInChI=1S/C14H13BrN4O/c1-8-6-9-12(10(15)7-8)16-13(19(3)14(9)20)11-4-5-18(2)17-11/h4-7H,1-3H3
InChIKeyCLLHLYOCAFCHKX-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.40
Rot. Bonds1

About 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one

8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one (PubChem CID 169154961) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one
PubChem CID169154961
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one
SMILESCc1cc(Br)c2nc(-c3ccn(C)n3)n(C)c(=O)c2c1
InChIInChI=1S/C14H13BrN4O/c1-8-6-9-12(10(15)7-8)16-13(19(3)14(9)20)11-4-5-18(2)17-11/h4-7H,1-3H3
InChIKeyCLLHLYOCAFCHKX-UHFFFAOYSA-N
XLogP2.40
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one?
The IUPAC name of 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one (CID 169154961) is 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one is Cc1cc(Br)c2nc(-c3ccn(C)n3)n(C)c(=O)c2c1.
What is the InChIKey of 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one?
The InChIKey is CLLHLYOCAFCHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-8-6-9-12(10(15)7-8)16-13(19(3)14(9)20)11-4-5-18(2)17-11/h4-7H,1-3H3.
What are the key properties of 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one?
8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one has a molecular weight of 333.19 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,6-dimethyl-2-(1-methylpyrazol-3-yl)quinazolin-4-one is sourced from PubChem (CID 169154961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).