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

C23H25N3O4 — CID 170971684

IUPAC2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(C3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C23H25N3O4/c1-14-11-18(15(2)24-19-6-4-3-5-17(19)23(28)29)22-25-20(12-21(27)26(22)13-14)16-7-9-30-10-8-16/h3-6,11-13,15-16,24H,7-10H2,1-2H3,(H,28,29)
InChIKeyMYWGYOIAEWHOEB-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.77
Rot. Bonds5

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

2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (PubChem CID 170971684) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
PubChem CID170971684
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(C3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C23H25N3O4/c1-14-11-18(15(2)24-19-6-4-3-5-17(19)23(28)29)22-25-20(12-21(27)26(22)13-14)16-7-9-30-10-8-16/h3-6,11-13,15-16,24H,7-10H2,1-2H3,(H,28,29)
InChIKeyMYWGYOIAEWHOEB-UHFFFAOYSA-N
XLogP3.77
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(azetidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971605
2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971428
2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971740
2-[[(1R)-1-[7-methyl-2-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520283
2-[[(1R)-1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520304
2-[[(1R)-1-[2-(2-cyclopropyl-4-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520356
2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971296
2-[1-[7-methyl-2-(4-methyl-3-oxopiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971738
2-[1-(3-cyclopropyl-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971262
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
9-[(1S)-1-anilinoethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 51601994
2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971042

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (CID 170971684) is 2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(C3CCOCC3)cc(=O)n2c1.
What is the InChIKey of 2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
The InChIKey is MYWGYOIAEWHOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-11-18(15(2)24-19-6-4-3-5-17(19)23(28)29)22-25-20(12-21(27)26(22)13-14)16-7-9-30-10-8-16/h3-6,11-13,15-16,24H,7-10H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid has a molecular weight of 407.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170971684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).