3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one

C27H27ClN4O2 — CID 178045004

IUPAC3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCOc1cc(Cl)ccc1-n1c(CN2CCNCC2)nc2ccc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C27H27ClN4O2/c1-2-34-25-17-21(28)9-11-24(25)32-26(18-31-14-12-29-13-15-31)30-23-10-8-20(16-22(23)27(32)33)19-6-4-3-5-7-19/h3-11,16-17,29H,2,12-15,18H2,1H3
InChIKeyCSAGDLRQYOWAIY-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.51
Rot. Bonds6

About 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one

3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one (PubChem CID 178045004) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one
PubChem CID178045004
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCOc1cc(Cl)ccc1-n1c(CN2CCNCC2)nc2ccc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C27H27ClN4O2/c1-2-34-25-17-21(28)9-11-24(25)32-26(18-31-14-12-29-13-15-31)30-23-10-8-20(16-22(23)27(32)33)19-6-4-3-5-7-19/h3-11,16-17,29H,2,12-15,18H2,1H3
InChIKeyCSAGDLRQYOWAIY-UHFFFAOYSA-N
XLogP4.51
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045105
3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045110
3-(5-chloro-3-methoxy-2-pyridinyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045060
3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 143270235
3-(2-ethoxyphenyl)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 166663765
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 72950890
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one;hydrochloride
CID 169451021
3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-diazecin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 158062190
CID 178045083
CID 178045083
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 72948251
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 118161507
6-chloro-2-(chloromethyl)-1-(2-ethoxyphenyl)benzimidazole
CID 115471046

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one (CID 178045004) is 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one is CCOc1cc(Cl)ccc1-n1c(CN2CCNCC2)nc2ccc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is CSAGDLRQYOWAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-2-34-25-17-21(28)9-11-24(25)32-26(18-31-14-12-29-13-15-31)30-23-10-8-20(16-22(23)27(32)33)19-6-4-3-5-7-19/h3-11,16-17,29H,2,12-15,18H2,1H3.
What are the key properties of 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one?
3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one has a molecular weight of 474.99 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 178045004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).