2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid

C13H12N4O4 — CID 114324453

IUPAC2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1nccc(NCc2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C13H12N4O4/c1-21-13(20)11-15-5-3-10(17-11)16-7-9-6-8(12(18)19)2-4-14-9/h2-6H,7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyXVHZZFZIXVUNKI-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.97
Rot. Bonds5

About 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid

2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid (PubChem CID 114324453) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
PubChem CID114324453
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1nccc(NCc2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C13H12N4O4/c1-21-13(20)11-15-5-3-10(17-11)16-7-9-6-8(12(18)19)2-4-14-9/h2-6H,7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyXVHZZFZIXVUNKI-UHFFFAOYSA-N
XLogP0.97
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114474614
2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457843
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
CID 66288597
methyl 4-(1H-pyrazol-5-ylmethylamino)pyrimidine-2-carboxylate
CID 66286447
methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate
CID 66285457
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569
2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 79792394
methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate
CID 66284657
methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
methyl 4-[(3-ethyl-2-pyridinyl)methylamino]pyrimidine-2-carboxylate
CID 82739095
methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate
CID 106254630
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 81066836

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid (CID 114324453) is 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid is COC(=O)c1nccc(NCc2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is XVHZZFZIXVUNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-21-13(20)11-15-5-3-10(17-11)16-7-9-6-8(12(18)19)2-4-14-9/h2-6H,7H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid?
2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).