2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid

C10H11ClN6O3 — CID 115457937

IUPAC2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
SMILESCOc1ncc(Cl)c(NCc2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C10H11ClN6O3/c1-20-10-13-3-7(11)9(14-10)12-2-6-4-17(16-15-6)5-8(18)19/h3-4H,2,5H2,1H3,(H,18,19)(H,12,13,14)
InChIKeyLLDGIIGFWULSFQ-UHFFFAOYSA-N
MW298.69 g/mol
LogP0.43
Rot. Bonds6

About 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457937) has the molecular formula C10H11ClN6O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457937
Molecular FormulaC10H11ClN6O3
Molecular Weight298.69 g/mol
Exact Mass298.06
IUPAC Name2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
SMILESCOc1ncc(Cl)c(NCc2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C10H11ClN6O3/c1-20-10-13-3-7(11)9(14-10)12-2-6-4-17(16-15-6)5-8(18)19/h3-4H,2,5H2,1H3,(H,18,19)(H,12,13,14)
InChIKeyLLDGIIGFWULSFQ-UHFFFAOYSA-N
XLogP0.43
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 80758877
2-[4-[[(3-methylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 83065169
2-[4-[[(6-methoxycarbonylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457844
2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457934
2-[4-[[(6-ethoxypyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457841
2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457843
2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
CID 114788647
2-[4-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457853
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 80758793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid (CID 115457937) is 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid is COc1ncc(Cl)c(NCc2cn(CC(=O)O)nn2)n1.
What is the InChIKey of 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is LLDGIIGFWULSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O3/c1-20-10-13-3-7(11)9(14-10)12-2-6-4-17(16-15-6)5-8(18)19/h3-4H,2,5H2,1H3,(H,18,19)(H,12,13,14).
What are the key properties of 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 298.69 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).