2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

C25H25N5O2 — CID 165414472

IUPAC2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)cc1
InChIInChI=1S/C25H25N5O2/c1-17-7-8-18(2)30(17)20-11-9-19(10-12-20)24(32)28-13-15-29(16-14-28)25-26-22-6-4-3-5-21(22)23(31)27-25/h3-12,21H,13-16H2,1-2H3
InChIKeyBZQFBVAWTASSHO-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.93
Rot. Bonds2

About 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414472) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414472
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)cc1
InChIInChI=1S/C25H25N5O2/c1-17-7-8-18(2)30(17)20-11-9-19(10-12-20)24(32)28-13-15-29(16-14-28)25-26-22-6-4-3-5-21(22)23(31)27-25/h3-12,21H,13-16H2,1-2H3
InChIKeyBZQFBVAWTASSHO-UHFFFAOYSA-N
XLogP2.93
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414472) is 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is BZQFBVAWTASSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17-7-8-18(2)30(17)20-11-9-19(10-12-20)24(32)28-13-15-29(16-14-28)25-26-22-6-4-3-5-21(22)23(31)27-25/h3-12,21H,13-16H2,1-2H3.
What are the key properties of 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 427.51 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).