2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid

C15H15N3O3 — CID 115923726

IUPAC2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid
SMILESCc1nccc(CNC(=O)Cc2ccccc2C(=O)O)n1
InChIInChI=1S/C15H15N3O3/c1-10-16-7-6-12(18-10)9-17-14(19)8-11-4-2-3-5-13(11)15(20)21/h2-7H,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyIFUSAQWDOBKUAI-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.34
Rot. Bonds5

About 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid

2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid (PubChem CID 115923726) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid
PubChem CID115923726
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid
SMILESCc1nccc(CNC(=O)Cc2ccccc2C(=O)O)n1
InChIInChI=1S/C15H15N3O3/c1-10-16-7-6-12(18-10)9-17-14(19)8-11-4-2-3-5-13(11)15(20)21/h2-7H,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyIFUSAQWDOBKUAI-UHFFFAOYSA-N
XLogP1.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
CID 61138716
2-(2,6-dichlorophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
CID 47312763
N-[(2-methylpyrimidin-4-yl)methyl]-2-methylsulfonylbenzamide
CID 60537589
(2S)-2-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-phenylacetamide
CID 93444407
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 61016398
2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739
N-[(2-methylpyrimidin-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 61016997
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid
CID 103497934
2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
CID 104601555
3-fluoro-2-hydrazinyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 62660449
2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114434
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 103932658

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid (CID 115923726) is 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid is Cc1nccc(CNC(=O)Cc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is IFUSAQWDOBKUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-16-7-6-12(18-10)9-17-14(19)8-11-4-2-3-5-13(11)15(20)21/h2-7H,8-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid?
2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 115923726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).