2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid

C22H21ClN4O4 — CID 25130746

IUPAC2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3Cl)nc3cc(C(=O)O)ccc23)CC1
InChIInChI=1S/C22H21ClN4O4/c1-2-31-22(30)27-11-9-26(10-12-27)20-16-8-7-14(21(28)29)13-18(16)24-19(25-20)15-5-3-4-6-17(15)23/h3-8,13H,2,9-12H2,1H3,(H,28,29)
InChIKeyYYIMDXJPIJUIDC-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.93
Rot. Bonds4

About 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid

2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid (PubChem CID 25130746) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid
PubChem CID25130746
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3Cl)nc3cc(C(=O)O)ccc23)CC1
InChIInChI=1S/C22H21ClN4O4/c1-2-31-22(30)27-11-9-26(10-12-27)20-16-8-7-14(21(28)29)13-18(16)24-19(25-20)15-5-3-4-6-17(15)23/h3-8,13H,2,9-12H2,1H3,(H,28,29)
InChIKeyYYIMDXJPIJUIDC-UHFFFAOYSA-N
XLogP3.93
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid?
The IUPAC name of 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid (CID 25130746) is 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid?
The canonical SMILES for 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid is CCOC(=O)N1CCN(c2nc(-c3ccccc3Cl)nc3cc(C(=O)O)ccc23)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid?
The InChIKey is YYIMDXJPIJUIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-2-31-22(30)27-11-9-26(10-12-27)20-16-8-7-14(21(28)29)13-18(16)24-19(25-20)15-5-3-4-6-17(15)23/h3-8,13H,2,9-12H2,1H3,(H,28,29).
What are the key properties of 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid?
2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid has a molecular weight of 440.89 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylic acid is sourced from PubChem (CID 25130746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).