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

C22H21N5O3 — CID 170971740

IUPAC2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(-c3cnn(C)c3)cc(=O)n2c1
InChIInChI=1S/C22H21N5O3/c1-13-8-17(14(2)24-18-7-5-4-6-16(18)22(29)30)21-25-19(9-20(28)27(21)11-13)15-10-23-26(3)12-15/h4-12,14,24H,1-3H3,(H,29,30)
InChIKeyXCWJQYPYFWDJKM-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.27
Rot. Bonds5

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

2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (PubChem CID 170971740) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
PubChem CID170971740
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(-c3cnn(C)c3)cc(=O)n2c1
InChIInChI=1S/C22H21N5O3/c1-13-8-17(14(2)24-18-7-5-4-6-16(18)22(29)30)21-25-19(9-20(28)27(21)11-13)15-10-23-26(3)12-15/h4-12,14,24H,1-3H3,(H,29,30)
InChIKeyXCWJQYPYFWDJKM-UHFFFAOYSA-N
XLogP3.27
TPSA101.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[[(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-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971684
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-[[(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-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971042
2-[[(1R)-1-(3-fluoro-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971202
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-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971689

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (CID 170971740) is 2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(-c3cnn(C)c3)cc(=O)n2c1.
What is the InChIKey of 2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
The InChIKey is XCWJQYPYFWDJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-8-17(14(2)24-18-7-5-4-6-16(18)22(29)30)21-25-19(9-20(28)27(21)11-13)15-10-23-26(3)12-15/h4-12,14,24H,1-3H3,(H,29,30).
What are the key properties of 2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-methyl-2-(1-methylpyrazol-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170971740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).