2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one

C18H19N5O — CID 135620645

IUPAC2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccncc3)CC2)nc2ccccc12
InChIInChI=1S/C18H19N5O/c24-18-15-3-1-2-4-16(15)20-17(21-18)13-22-9-11-23(12-10-22)14-5-7-19-8-6-14/h1-8H,9-13H2,(H,20,21,24)
InChIKeyWPKHMNOKZDLZOA-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.64
Rot. Bonds3

About 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one

2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one (PubChem CID 135620645) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
PubChem CID135620645
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccncc3)CC2)nc2ccccc12
InChIInChI=1S/C18H19N5O/c24-18-15-3-1-2-4-16(15)20-17(21-18)13-22-9-11-23(12-10-22)14-5-7-19-8-6-14/h1-8H,9-13H2,(H,20,21,24)
InChIKeyWPKHMNOKZDLZOA-UHFFFAOYSA-N
XLogP1.64
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530
2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135930616
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135612958
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891492
2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135480830

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one (CID 135620645) is 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(c3ccncc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one?
The InChIKey is WPKHMNOKZDLZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c24-18-15-3-1-2-4-16(15)20-17(21-18)13-22-9-11-23(12-10-22)14-5-7-19-8-6-14/h1-8H,9-13H2,(H,20,21,24).
What are the key properties of 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one?
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one has a molecular weight of 321.38 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135620645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).