4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C28H28BrN5O — CID 24720210

IUPAC4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCN(c3nc(-c4cccc(Br)c4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C28H28BrN5O/c1-19(2)20-10-12-23(13-11-20)30-28(35)34-16-14-33(15-17-34)27-24-8-3-4-9-25(24)31-26(32-27)21-6-5-7-22(29)18-21/h3-13,18-19H,14-17H2,1-2H3,(H,30,35)
InChIKeyIHGSZTXQZPNERV-UHFFFAOYSA-N
MW530.47 g/mol
LogP6.54
Rot. Bonds4

About 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 24720210) has the molecular formula C28H28BrN5O and a molecular weight of 530.47 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID24720210
Molecular FormulaC28H28BrN5O
Molecular Weight530.47 g/mol
Exact Mass529.15
IUPAC Name4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCN(c3nc(-c4cccc(Br)c4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C28H28BrN5O/c1-19(2)20-10-12-23(13-11-20)30-28(35)34-16-14-33(15-17-34)27-24-8-3-4-9-25(24)31-26(32-27)21-6-5-7-22(29)18-21/h3-13,18-19H,14-17H2,1-2H3,(H,30,35)
InChIKeyIHGSZTXQZPNERV-UHFFFAOYSA-N
XLogP6.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-phenylquinazolin-4-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 24720206
4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22707703
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3703846
N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 5169182
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3247736
4-(3,5-dichloro-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 10200562
1-[4-[2-(3,4-difluorophenyl)quinazolin-4-yl]piperazin-1-yl]ethanone
CID 25133124
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
N-(2,6-dimethylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 3556625
4-(3-bromobenzoyl)-N-phenylpiperazine-1-carboxamide
CID 110637812
4-(3-bromophenyl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 113113017

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 24720210) is 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCN(c3nc(-c4cccc(Br)c4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is IHGSZTXQZPNERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN5O/c1-19(2)20-10-12-23(13-11-20)30-28(35)34-16-14-33(15-17-34)27-24-8-3-4-9-25(24)31-26(32-27)21-6-5-7-22(29)18-21/h3-13,18-19H,14-17H2,1-2H3,(H,30,35).
What are the key properties of 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 530.47 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 24720210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).