2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

C20H22N4O2 — CID 135448838

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1ccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-26-16-8-6-15(7-9-16)24-12-10-23(11-13-24)14-19-21-18-5-3-2-4-17(18)20(25)22-19/h2-9H,10-14H2,1H3,(H,21,22,25)
InChIKeyOCZWICVUAMVRJG-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.25
Rot. Bonds4

About 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135448838) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135448838
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1ccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-26-16-8-6-15(7-9-16)24-12-10-23(11-13-24)14-19-21-18-5-3-2-4-17(18)20(25)22-19/h2-9H,10-14H2,1H3,(H,21,22,25)
InChIKeyOCZWICVUAMVRJG-UHFFFAOYSA-N
XLogP2.25
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135448838) is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is COc1ccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is OCZWICVUAMVRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-26-16-8-6-15(7-9-16)24-12-10-23(11-13-24)14-19-21-18-5-3-2-4-17(18)20(25)22-19/h2-9H,10-14H2,1H3,(H,21,22,25).
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 350.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135448838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).