7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one

C25H26BrClN4O2 — CID 135148772

IUPAC7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(Br)c(Cl)cc23)C(C)C1
InChIInChI=1S/C25H26BrClN4O2/c1-5-23(32)29-10-11-30(16(4)14-29)24-18-12-20(27)19(26)13-22(18)31(25(33)28-24)21-9-7-6-8-17(21)15(2)3/h5-9,12-13,15-16H,1,10-11,14H2,2-4H3
InChIKeyBXIPSBVCPFUOBO-UHFFFAOYSA-N
MW529.87 g/mol
LogP5.15
Rot. Bonds4

About 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one

7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 135148772) has the molecular formula C25H26BrClN4O2 and a molecular weight of 529.87 g/mol. Its IUPAC name is 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one
PubChem CID135148772
Molecular FormulaC25H26BrClN4O2
Molecular Weight529.87 g/mol
Exact Mass528.09
IUPAC Name7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(Br)c(Cl)cc23)C(C)C1
InChIInChI=1S/C25H26BrClN4O2/c1-5-23(32)29-10-11-30(16(4)14-29)24-18-12-20(27)19(26)13-22(18)31(25(33)28-24)21-9-7-6-8-17(21)15(2)3/h5-9,12-13,15-16H,1,10-11,14H2,2-4H3
InChIKeyBXIPSBVCPFUOBO-UHFFFAOYSA-N
XLogP5.15
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.87
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one (CID 135148772) is 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(Br)c(Cl)cc23)C(C)C1.
What is the InChIKey of 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is BXIPSBVCPFUOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN4O2/c1-5-23(32)29-10-11-30(16(4)14-29)24-18-12-20(27)19(26)13-22(18)31(25(33)28-24)21-9-7-6-8-17(21)15(2)3/h5-9,12-13,15-16H,1,10-11,14H2,2-4H3.
What are the key properties of 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one?
7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 529.87 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 135148772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).