4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid

C14H13N3O4 — CID 104698475

IUPAC4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid
SMILESCOC(=O)c1nccc(N(C)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H13N3O4/c1-17(10-5-3-9(4-6-10)13(18)19)11-7-8-15-12(16-11)14(20)21-2/h3-8H,1-2H3,(H,18,19)
InChIKeyAUHYZWMFDRZCCH-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.73
Rot. Bonds4

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

4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid (PubChem CID 104698475) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid
PubChem CID104698475
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid
SMILESCOC(=O)c1nccc(N(C)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H13N3O4/c1-17(10-5-3-9(4-6-10)13(18)19)11-7-8-15-12(16-11)14(20)21-2/h3-8H,1-2H3,(H,18,19)
InChIKeyAUHYZWMFDRZCCH-UHFFFAOYSA-N
XLogP1.73
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
CID 66288597
4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid
CID 66285000
2-[ethyl-(2-methoxycarbonylpyrimidin-4-yl)amino]acetic acid
CID 66287387
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
4-[(6-methoxypyrimidin-4-yl)-methylamino]benzoic acid
CID 113442769
methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231
methyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]pyrimidine-2-carboxylate
CID 66287348
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-chloropyrimidine-2-carboxylate
CID 64989066
4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid
CID 113442768
methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate
CID 66286930
2-(N-methylanilino)pyridine-4-carboxylic acid
CID 22643369

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid?
The IUPAC name of 4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid (CID 104698475) is 4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid is COC(=O)c1nccc(N(C)c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid?
The InChIKey is AUHYZWMFDRZCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-17(10-5-3-9(4-6-10)13(18)19)11-7-8-15-12(16-11)14(20)21-2/h3-8H,1-2H3,(H,18,19).
What are the key properties of 4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid?
4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid is sourced from PubChem (CID 104698475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).