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

C23H25ClN4O2 — CID 165414558

IUPAC2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCC(C)(C)c1cc(Cl)cc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)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/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyAPVZPRXDDIQAGJ-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.47
Rot. Bonds1

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

2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414558) 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]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414558
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCC(C)(C)c1cc(Cl)cc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)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/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyAPVZPRXDDIQAGJ-UHFFFAOYSA-N
XLogP3.47
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414558) is 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one is CC(C)(C)c1cc(Cl)cc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)c1.
What is the InChIKey of 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is APVZPRXDDIQAGJ-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/h4-7,12-14,18H,8-11H2,1-3H3.
What are the key properties of 2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 424.93 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 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]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).