7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one

C31H26BrN5O2 — CID 3076526

IUPAC7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one
SMILESO=C(c1ccc(Nn2c(-c3ccccc3)nc3cc(Br)ccc3c2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H26BrN5O2/c32-24-13-16-27-28(21-24)33-29(22-7-3-1-4-8-22)37(31(27)39)34-25-14-11-23(12-15-25)30(38)36-19-17-35(18-20-36)26-9-5-2-6-10-26/h1-16,21,34H,17-20H2
InChIKeyHECBHQNVBBNFAI-UHFFFAOYSA-N
MW580.49 g/mol
LogP5.66
Rot. Bonds5

About 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one

7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one (PubChem CID 3076526) has the molecular formula C31H26BrN5O2 and a molecular weight of 580.49 g/mol. Its IUPAC name is 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one
PubChem CID3076526
Molecular FormulaC31H26BrN5O2
Molecular Weight580.49 g/mol
Exact Mass579.13
IUPAC Name7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one
SMILESO=C(c1ccc(Nn2c(-c3ccccc3)nc3cc(Br)ccc3c2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H26BrN5O2/c32-24-13-16-27-28(21-24)33-29(22-7-3-1-4-8-22)37(31(27)39)34-25-14-11-23(12-15-25)30(38)36-19-17-35(18-20-36)26-9-5-2-6-10-26/h1-16,21,34H,17-20H2
InChIKeyHECBHQNVBBNFAI-UHFFFAOYSA-N
XLogP5.66
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.49
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one?
The IUPAC name of 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one (CID 3076526) is 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one.
What is the SMILES notation for 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one?
The canonical SMILES for 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one is O=C(c1ccc(Nn2c(-c3ccccc3)nc3cc(Br)ccc3c2=O)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one?
The InChIKey is HECBHQNVBBNFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN5O2/c32-24-13-16-27-28(21-24)33-29(22-7-3-1-4-8-22)37(31(27)39)34-25-14-11-23(12-15-25)30(38)36-19-17-35(18-20-36)26-9-5-2-6-10-26/h1-16,21,34H,17-20H2.
What are the key properties of 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one?
7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one has a molecular weight of 580.49 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-phenyl-3-[4-(4-phenylpiperazine-1-carbonyl)anilino]quinazolin-4-one is sourced from PubChem (CID 3076526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).