2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one

C23H25ClN4O2 — CID 138543136

IUPAC2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1cc(Cl)cc(C(=O)N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H25ClN4O2/c1-23(2,3)16-12-15(13-17(24)14-16)21(30)27-8-10-28(11-9-27)22-25-19-7-5-4-6-18(19)20(29)26-22/h4-7,12-14H,8-11H2,1-3H3,(H,25,26,29)
InChIKeyDHQZJTXJZWPIRC-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.84
Rot. Bonds2

About 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one

2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 138543136) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID138543136
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1cc(Cl)cc(C(=O)N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H25ClN4O2/c1-23(2,3)16-12-15(13-17(24)14-16)21(30)27-8-10-28(11-9-27)22-25-19-7-5-4-6-18(19)20(29)26-22/h4-7,12-14H,8-11H2,1-3H3,(H,25,26,29)
InChIKeyDHQZJTXJZWPIRC-UHFFFAOYSA-N
XLogP3.84
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543043
2-[4-(quinoline-7-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543038
2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 142555409
2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543156
2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543554
2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138542994
2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543152
2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543072
2-[4-[7-(4-fluorophenyl)quinoline-3-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 166688154
(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2809481
2-(4-oxopiperidin-1-yl)-3H-quinazolin-4-one
CID 136668709
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543629

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one (CID 138543136) is 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one is CC(C)(C)c1cc(Cl)cc(C(=O)N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)c1.
What is the InChIKey of 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is DHQZJTXJZWPIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-23(2,3)16-12-15(13-17(24)14-16)21(30)27-8-10-28(11-9-27)22-25-19-7-5-4-6-18(19)20(29)26-22/h4-7,12-14H,8-11H2,1-3H3,(H,25,26,29).
What are the key properties of 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 424.93 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138543136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).