7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one

C21H23ClFN5O2 — CID 178045105

IUPAC7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCOc1cc(Cl)ccc1-n1c(CN2CCNCC2)nc2cc(N)c(F)cc2c1=O
InChIInChI=1S/C21H23ClFN5O2/c1-2-30-19-9-13(22)3-4-18(19)28-20(12-27-7-5-25-6-8-27)26-17-11-16(24)15(23)10-14(17)21(28)29/h3-4,9-11,25H,2,5-8,12,24H2,1H3
InChIKeyAPPRRAZAYBVKLZ-UHFFFAOYSA-N
MW431.90 g/mol
LogP2.56
Rot. Bonds5

About 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one

7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one (PubChem CID 178045105) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
PubChem CID178045105
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC Name7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCOc1cc(Cl)ccc1-n1c(CN2CCNCC2)nc2cc(N)c(F)cc2c1=O
InChIInChI=1S/C21H23ClFN5O2/c1-2-30-19-9-13(22)3-4-18(19)28-20(12-27-7-5-25-6-8-27)26-17-11-16(24)15(23)10-14(17)21(28)29/h3-4,9-11,25H,2,5-8,12,24H2,1H3
InChIKeyAPPRRAZAYBVKLZ-UHFFFAOYSA-N
XLogP2.56
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045004
3-(5-chloro-3-methoxy-2-pyridinyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045060
3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045110
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
5-chloro-2-(piperazin-1-ylmethyl)-1-propylbenzimidazole
CID 62316362
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
CID 178045083
CID 178045083
4-ethoxy-5-fluoro-2-piperazin-1-ylaniline
CID 63592529
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
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 118161507
6-chloro-1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-piperidin-4-ylquinazoline-2,4-dione
CID 67596398

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one (CID 178045105) is 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one is CCOc1cc(Cl)ccc1-n1c(CN2CCNCC2)nc2cc(N)c(F)cc2c1=O.
What is the InChIKey of 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is APPRRAZAYBVKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c1-2-30-19-9-13(22)3-4-18(19)28-20(12-27-7-5-25-6-8-27)26-17-11-16(24)15(23)10-14(17)21(28)29/h3-4,9-11,25H,2,5-8,12,24H2,1H3.
What are the key properties of 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one has a molecular weight of 431.90 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 178045105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).