2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C14H14BrN3O — CID 135611937

IUPAC2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2cccc(Br)c2)nc2c1CCCC2
InChIInChI=1S/C14H14BrN3O/c15-9-4-3-5-10(8-9)16-14-17-12-7-2-1-6-11(12)13(19)18-14/h3-5,8H,1-2,6-7H2,(H2,16,17,18,19)
InChIKeyJCGHIWQTLXJYHC-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.15
Rot. Bonds2

About 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135611937) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135611937
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2cccc(Br)c2)nc2c1CCCC2
InChIInChI=1S/C14H14BrN3O/c15-9-4-3-5-10(8-9)16-14-17-12-7-2-1-6-11(12)13(19)18-14/h3-5,8H,1-2,6-7H2,(H2,16,17,18,19)
InChIKeyJCGHIWQTLXJYHC-UHFFFAOYSA-N
XLogP3.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135611937) is 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(Nc2cccc(Br)c2)nc2c1CCCC2.
What is the InChIKey of 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is JCGHIWQTLXJYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-9-4-3-5-10(8-9)16-14-17-12-7-2-1-6-11(12)13(19)18-14/h3-5,8H,1-2,6-7H2,(H2,16,17,18,19).
What are the key properties of 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 320.19 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135611937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).