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

C19H21N4O2+ — CID 135612921

IUPAC2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CCN(c3ccc(O)cc3)CC2)nc2ccccc12
InChIInChI=1S/C19H20N4O2/c24-15-7-5-14(6-8-15)23-11-9-22(10-12-23)13-18-20-17-4-2-1-3-16(17)19(25)21-18/h1-8,24H,9-13H2,(H,20,21,25)/p+1
InChIKeyWMWCGLFEWLOHOO-UHFFFAOYSA-O
MW337.40 g/mol
LogP0.53
Rot. Bonds3

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

2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135612921) has the molecular formula C19H21N4O2+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135612921
Molecular FormulaC19H21N4O2+
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CCN(c3ccc(O)cc3)CC2)nc2ccccc12
InChIInChI=1S/C19H20N4O2/c24-15-7-5-14(6-8-15)23-11-9-22(10-12-23)13-18-20-17-4-2-1-3-16(17)19(25)21-18/h1-8,24H,9-13H2,(H,20,21,25)/p+1
InChIKeyWMWCGLFEWLOHOO-UHFFFAOYSA-O
XLogP0.53
TPSA73.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135612919
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612957
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135849148
2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135777794
2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135796998
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one
CID 135718354
2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135677121
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135625120

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (CID 135612921) is 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(C[NH+]2CCN(c3ccc(O)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is WMWCGLFEWLOHOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O2/c24-15-7-5-14(6-8-15)23-11-9-22(10-12-23)13-18-20-17-4-2-1-3-16(17)19(25)21-18/h1-8,24H,9-13H2,(H,20,21,25)/p+1.
What are the key properties of 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 337.40 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135612921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).