2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid

C11H12N6O4 — CID 115457843

IUPAC2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
SMILESCOC(=O)c1nccc(NCc2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C11H12N6O4/c1-21-11(20)10-12-3-2-8(14-10)13-4-7-5-17(16-15-7)6-9(18)19/h2-3,5H,4,6H2,1H3,(H,18,19)(H,12,13,14)
InChIKeyHXBWZXFDKVFXRZ-UHFFFAOYSA-N
MW292.26 g/mol
LogP-0.45
Rot. Bonds6

About 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457843) has the molecular formula C11H12N6O4 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457843
Molecular FormulaC11H12N6O4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Name2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
SMILESCOC(=O)c1nccc(NCc2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C11H12N6O4/c1-21-11(20)10-12-3-2-8(14-10)13-4-7-5-17(16-15-7)6-9(18)19/h2-3,5H,4,6H2,1H3,(H,18,19)(H,12,13,14)
InChIKeyHXBWZXFDKVFXRZ-UHFFFAOYSA-N
XLogP-0.45
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457928
2-[4-[[(6-methoxycarbonylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457844
2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324453
2-[4-[[(3-methylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 83065169
2-[4-[[(6-ethoxypyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457841
methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
CID 113412962
2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457937
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 81066836
methyl 4-(1H-pyrazol-5-ylmethylamino)pyrimidine-2-carboxylate
CID 66286447
methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate
CID 66284657
2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
CID 114788647
methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid (CID 115457843) is 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid is COC(=O)c1nccc(NCc2cn(CC(=O)O)nn2)n1.
What is the InChIKey of 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is HXBWZXFDKVFXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O4/c1-21-11(20)10-12-3-2-8(14-10)13-4-7-5-17(16-15-7)6-9(18)19/h2-3,5H,4,6H2,1H3,(H,18,19)(H,12,13,14).
What are the key properties of 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 292.26 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).