4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid

C22H23ClN4O4 — CID 118709072

IUPAC4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2cc(Cl)ccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C22H23ClN4O4/c1-13-9-17(14(2)24-18-10-15(23)3-4-16(18)22(29)30)21-25-19(11-20(28)27(21)12-13)26-5-7-31-8-6-26/h3-4,9-12,14,24H,5-8H2,1-2H3,(H,29,30)
InChIKeyIPFXWGVWKQFAMJ-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.36
Rot. Bonds5

About 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid

4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid (PubChem CID 118709072) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
PubChem CID118709072
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2cc(Cl)ccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C22H23ClN4O4/c1-13-9-17(14(2)24-18-10-15(23)3-4-16(18)22(29)30)21-25-19(11-20(28)27(21)12-13)26-5-7-31-8-6-26/h3-4,9-12,14,24H,5-8H2,1-2H3,(H,29,30)
InChIKeyIPFXWGVWKQFAMJ-UHFFFAOYSA-N
XLogP3.36
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid (CID 118709072) is 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid is Cc1cc(C(C)Nc2cc(Cl)ccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1.
What is the InChIKey of 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The InChIKey is IPFXWGVWKQFAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-13-9-17(14(2)24-18-10-15(23)3-4-16(18)22(29)30)21-25-19(11-20(28)27(21)12-13)26-5-7-31-8-6-26/h3-4,9-12,14,24H,5-8H2,1-2H3,(H,29,30).
What are the key properties of 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid has a molecular weight of 442.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid is sourced from PubChem (CID 118709072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).