2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one

C17H12BrN5O — CID 155453165

IUPAC2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one
SMILESCc1nc(Nc2nc3ccccc3c(=O)[nH]2)nc2ccc(Br)cc12
InChIInChI=1S/C17H12BrN5O/c1-9-12-8-10(18)6-7-14(12)21-16(19-9)23-17-20-13-5-3-2-4-11(13)15(24)22-17/h2-8H,1H3,(H2,19,20,21,22,23,24)
InChIKeyAUTNRERVZZLRDD-UHFFFAOYSA-N
MW382.22 g/mol
LogP3.68
Rot. Bonds2

About 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one

2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one (PubChem CID 155453165) has the molecular formula C17H12BrN5O and a molecular weight of 382.22 g/mol. Its IUPAC name is 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one
PubChem CID155453165
Molecular FormulaC17H12BrN5O
Molecular Weight382.22 g/mol
Exact Mass381.02
IUPAC Name2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one
SMILESCc1nc(Nc2nc3ccccc3c(=O)[nH]2)nc2ccc(Br)cc12
InChIInChI=1S/C17H12BrN5O/c1-9-12-8-10(18)6-7-14(12)21-16(19-9)23-17-20-13-5-3-2-4-11(13)15(24)22-17/h2-8H,1H3,(H2,19,20,21,22,23,24)
InChIKeyAUTNRERVZZLRDD-UHFFFAOYSA-N
XLogP3.68
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one (CID 155453165) is 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one is Cc1nc(Nc2nc3ccccc3c(=O)[nH]2)nc2ccc(Br)cc12.
What is the InChIKey of 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one?
The InChIKey is AUTNRERVZZLRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O/c1-9-12-8-10(18)6-7-14(12)21-16(19-9)23-17-20-13-5-3-2-4-11(13)15(24)22-17/h2-8H,1H3,(H2,19,20,21,22,23,24).
What are the key properties of 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one?
2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one has a molecular weight of 382.22 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 155453165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).