3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid

C22H24N4O4 — CID 118709071

IUPAC3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2cccc(C(=O)O)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C22H24N4O4/c1-14-10-18(15(2)23-17-5-3-4-16(11-17)22(28)29)21-24-19(12-20(27)26(21)13-14)25-6-8-30-9-7-25/h3-5,10-13,15,23H,6-9H2,1-2H3,(H,28,29)
InChIKeyWTQMKBLUNYCUPV-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.71
Rot. Bonds5

About 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid

3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid (PubChem CID 118709071) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
PubChem CID118709071
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2cccc(C(=O)O)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C22H24N4O4/c1-14-10-18(15(2)23-17-5-3-4-16(11-17)22(28)29)21-24-19(12-20(27)26(21)13-14)25-6-8-30-9-7-25/h3-5,10-13,15,23H,6-9H2,1-2H3,(H,28,29)
InChIKeyWTQMKBLUNYCUPV-UHFFFAOYSA-N
XLogP2.71
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The IUPAC name of 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid (CID 118709071) is 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid is Cc1cc(C(C)Nc2cccc(C(=O)O)c2)c2nc(N3CCOCC3)cc(=O)n2c1.
What is the InChIKey of 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The InChIKey is WTQMKBLUNYCUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14-10-18(15(2)23-17-5-3-4-16(11-17)22(28)29)21-24-19(12-20(27)26(21)13-14)25-6-8-30-9-7-25/h3-5,10-13,15,23H,6-9H2,1-2H3,(H,28,29).
What are the key properties of 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid is sourced from PubChem (CID 118709071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).