2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol

C23H27ClN4O4 — CID 22997421

IUPAC2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol
SMILESCOc1cc2c(N3CCN(CCO)CC3)nc(-c3ccc(Cl)cc3)nc2c(OC)c1OC
InChIInChI=1S/C23H27ClN4O4/c1-30-18-14-17-19(21(32-3)20(18)31-2)25-22(15-4-6-16(24)7-5-15)26-23(17)28-10-8-27(9-11-28)12-13-29/h4-7,14,29H,8-13H2,1-3H3
InChIKeyMXQYHKWUQCCKCP-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.09
Rot. Bonds7

About 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol

2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol (PubChem CID 22997421) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol
PubChem CID22997421
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol
SMILESCOc1cc2c(N3CCN(CCO)CC3)nc(-c3ccc(Cl)cc3)nc2c(OC)c1OC
InChIInChI=1S/C23H27ClN4O4/c1-30-18-14-17-19(21(32-3)20(18)31-2)25-22(15-4-6-16(24)7-5-15)26-23(17)28-10-8-27(9-11-28)12-13-29/h4-7,14,29H,8-13H2,1-3H3
InChIKeyMXQYHKWUQCCKCP-UHFFFAOYSA-N
XLogP3.09
TPSA80.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol (CID 22997421) is 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol is COc1cc2c(N3CCN(CCO)CC3)nc(-c3ccc(Cl)cc3)nc2c(OC)c1OC.
What is the InChIKey of 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is MXQYHKWUQCCKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-30-18-14-17-19(21(32-3)20(18)31-2)25-22(15-4-6-16(24)7-5-15)26-23(17)28-10-8-27(9-11-28)12-13-29/h4-7,14,29H,8-13H2,1-3H3.
What are the key properties of 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol?
2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 458.95 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 22997421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).