3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one

C14H10BrN3O — CID 39528816

IUPAC3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1cncc(Br)c1
InChIInChI=1S/C14H10BrN3O/c15-11-5-10(6-16-7-11)8-18-9-17-13-4-2-1-3-12(13)14(18)19/h1-7,9H,8H2
InChIKeyPJXFNZLLEKLDJL-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.60
Rot. Bonds2

About 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one

3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one (PubChem CID 39528816) has the molecular formula C14H10BrN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one
PubChem CID39528816
Molecular FormulaC14H10BrN3O
Molecular Weight316.16 g/mol
Exact Mass315.00
IUPAC Name3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1cncc(Br)c1
InChIInChI=1S/C14H10BrN3O/c15-11-5-10(6-16-7-11)8-18-9-17-13-4-2-1-3-12(13)14(18)19/h1-7,9H,8H2
InChIKeyPJXFNZLLEKLDJL-UHFFFAOYSA-N
XLogP2.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one (CID 39528816) is 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one is O=c1c2ccccc2ncn1Cc1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one?
The InChIKey is PJXFNZLLEKLDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O/c15-11-5-10(6-16-7-11)8-18-9-17-13-4-2-1-3-12(13)14(18)19/h1-7,9H,8H2.
What are the key properties of 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one?
3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one has a molecular weight of 316.16 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one is sourced from PubChem (CID 39528816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).