6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one

C13H13Br2N3O — CID 135781280

IUPAC6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCCC2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C13H13Br2N3O/c14-8-5-9-12(10(15)6-8)16-11(17-13(9)19)7-18-3-1-2-4-18/h5-6H,1-4,7H2,(H,16,17,19)
InChIKeyNKUVMYSSONXJGY-UHFFFAOYSA-N
MW387.08 g/mol
LogP3.04
Rot. Bonds2

About 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one

6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one (PubChem CID 135781280) has the molecular formula C13H13Br2N3O and a molecular weight of 387.08 g/mol. Its IUPAC name is 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
PubChem CID135781280
Molecular FormulaC13H13Br2N3O
Molecular Weight387.08 g/mol
Exact Mass384.94
IUPAC Name6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCCC2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C13H13Br2N3O/c14-8-5-9-12(10(15)6-8)16-11(17-13(9)19)7-18-3-1-2-4-18/h5-6H,1-4,7H2,(H,16,17,19)
InChIKeyNKUVMYSSONXJGY-UHFFFAOYSA-N
XLogP3.04
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.08
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one (CID 135781280) is 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CN2CCCC2)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one?
The InChIKey is NKUVMYSSONXJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3O/c14-8-5-9-12(10(15)6-8)16-11(17-13(9)19)7-18-3-1-2-4-18/h5-6H,1-4,7H2,(H,16,17,19).
What are the key properties of 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one?
6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one has a molecular weight of 387.08 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135781280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).