2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid

C24H21N3O5 — CID 175824662

IUPAC2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid
SMILESCOc1ncc(-c2cc(=O)c3cc(C)cc(C(C)c4cccc(C(=O)O)c4N)c3o2)cn1
InChIInChI=1S/C24H21N3O5/c1-12-7-17(13(2)15-5-4-6-16(21(15)25)23(29)30)22-18(8-12)19(28)9-20(32-22)14-10-26-24(31-3)27-11-14/h4-11,13H,25H2,1-3H3,(H,29,30)
InChIKeyPBJFWFLEAFCZKO-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.00
Rot. Bonds5

About 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid

2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid (PubChem CID 175824662) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid
PubChem CID175824662
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid
SMILESCOc1ncc(-c2cc(=O)c3cc(C)cc(C(C)c4cccc(C(=O)O)c4N)c3o2)cn1
InChIInChI=1S/C24H21N3O5/c1-12-7-17(13(2)15-5-4-6-16(21(15)25)23(29)30)22-18(8-12)19(28)9-20(32-22)14-10-26-24(31-3)27-11-14/h4-11,13H,25H2,1-3H3,(H,29,30)
InChIKeyPBJFWFLEAFCZKO-UHFFFAOYSA-N
XLogP4.00
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
[8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium
CID 166111718
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid
CID 166111060
2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166589489
2-[6-methyl-2-(4-methylphenyl)-4-oxochromen-8-yl]propanoic acid
CID 10496062
2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111348
2-[1-[2-(1H-indazol-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146541

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid?
The IUPAC name of 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid (CID 175824662) is 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid?
The canonical SMILES for 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid is COc1ncc(-c2cc(=O)c3cc(C)cc(C(C)c4cccc(C(=O)O)c4N)c3o2)cn1.
What is the InChIKey of 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid?
The InChIKey is PBJFWFLEAFCZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-12-7-17(13(2)15-5-4-6-16(21(15)25)23(29)30)22-18(8-12)19(28)9-20(32-22)14-10-26-24(31-3)27-11-14/h4-11,13H,25H2,1-3H3,(H,29,30).
What are the key properties of 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid?
2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid has a molecular weight of 431.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-(2-methoxypyrimidin-5-yl)-6-methyl-4-oxochromen-8-yl]ethyl]benzoic acid is sourced from PubChem (CID 175824662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).