methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate

C23H23ClN4O4 — CID 25130747

IUPACmethyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3Cl)nc3cc(C(=O)OC)ccc23)CC1
InChIInChI=1S/C23H23ClN4O4/c1-3-32-23(30)28-12-10-27(11-13-28)21-17-9-8-15(22(29)31-2)14-19(17)25-20(26-21)16-6-4-5-7-18(16)24/h4-9,14H,3,10-13H2,1-2H3
InChIKeyWCEJHHOPJAWDRQ-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.02
Rot. Bonds4

About methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate

methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate (PubChem CID 25130747) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate
PubChem CID25130747
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Namemethyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3Cl)nc3cc(C(=O)OC)ccc23)CC1
InChIInChI=1S/C23H23ClN4O4/c1-3-32-23(30)28-12-10-27(11-13-28)21-17-9-8-15(22(29)31-2)14-19(17)25-20(26-21)16-6-4-5-7-18(16)24/h4-9,14H,3,10-13H2,1-2H3
InChIKeyWCEJHHOPJAWDRQ-UHFFFAOYSA-N
XLogP4.02
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate?
The IUPAC name of methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate (CID 25130747) is methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate is CCOC(=O)N1CCN(c2nc(-c3ccccc3Cl)nc3cc(C(=O)OC)ccc23)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate?
The InChIKey is WCEJHHOPJAWDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-3-32-23(30)28-12-10-27(11-13-28)21-17-9-8-15(22(29)31-2)14-19(17)25-20(26-21)16-6-4-5-7-18(16)24/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate?
methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate has a molecular weight of 454.91 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate is sourced from PubChem (CID 25130747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).