4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid

C24H25N3O5 — CID 18956257

IUPAC4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid
SMILESCCC(Cc1ccc(OC(C(=O)O)c2ccccc2)cc1)Nc1nc(C)ncc1C(=O)O
InChIInChI=1S/C24H25N3O5/c1-3-18(27-22-20(23(28)29)14-25-15(2)26-22)13-16-9-11-19(12-10-16)32-21(24(30)31)17-7-5-4-6-8-17/h4-12,14,18,21H,3,13H2,1-2H3,(H,28,29)(H,30,31)(H,25,26,27)
InChIKeyYXPUEXDCJCASQA-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.12
Rot. Bonds10

About 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid

4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 18956257) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid
PubChem CID18956257
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid
SMILESCCC(Cc1ccc(OC(C(=O)O)c2ccccc2)cc1)Nc1nc(C)ncc1C(=O)O
InChIInChI=1S/C24H25N3O5/c1-3-18(27-22-20(23(28)29)14-25-15(2)26-22)13-16-9-11-19(12-10-16)32-21(24(30)31)17-7-5-4-6-8-17/h4-12,14,18,21H,3,13H2,1-2H3,(H,28,29)(H,30,31)(H,25,26,27)
InChIKeyYXPUEXDCJCASQA-UHFFFAOYSA-N
XLogP4.12
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
2-[4-(carboxymethyl)phenoxy]-2-phenylacetic acid
CID 12754883
methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214345
N-pentan-3-yl-2-phenoxy-2-phenylacetamide
CID 55752773
2-[4-[(2-methylquinolin-4-yl)oxymethyl]phenoxy]-2-phenylacetic acid
CID 22407414
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-phenylacetic acid
CID 20783005
2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
CID 71228186
2-phenyl-2-[4-[(2-phenylhydrazinyl)methyl]phenoxy]acetic acid
CID 169386885
(2R)-2-(4-acetylphenoxy)-2-phenylacetic acid
CID 7062308
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
2-(3-ethoxyphenoxy)-2-phenylacetic acid
CID 62338438
N-(1-phenylbutan-2-yl)acetamide
CID 2826983

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid (CID 18956257) is 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid is CCC(Cc1ccc(OC(C(=O)O)c2ccccc2)cc1)Nc1nc(C)ncc1C(=O)O.
What is the InChIKey of 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is YXPUEXDCJCASQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-18(27-22-20(23(28)29)14-25-15(2)26-22)13-16-9-11-19(12-10-16)32-21(24(30)31)17-7-5-4-6-8-17/h4-12,14,18,21H,3,13H2,1-2H3,(H,28,29)(H,30,31)(H,25,26,27).
What are the key properties of 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid?
4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[carboxy(phenyl)methoxy]phenyl]butan-2-ylamino]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 18956257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).