1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid

C18H18N6O3 — CID 167903166

IUPAC1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCN2c2nccc(Oc3ccccc3)n2)nn1
InChIInChI=1S/C18H18N6O3/c25-17(26)15-12-23(22-21-15)11-13-5-4-10-24(13)18-19-9-8-16(20-18)27-14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2,(H,25,26)
InChIKeyGICJQLNDCCRRLX-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.23
Rot. Bonds6

About 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid

1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid (PubChem CID 167903166) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
PubChem CID167903166
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCN2c2nccc(Oc3ccccc3)n2)nn1
InChIInChI=1S/C18H18N6O3/c25-17(26)15-12-23(22-21-15)11-13-5-4-10-24(13)18-19-9-8-16(20-18)27-14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2,(H,25,26)
InChIKeyGICJQLNDCCRRLX-UHFFFAOYSA-N
XLogP2.23
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid (CID 167903166) is 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC2CCCN2c2nccc(Oc3ccccc3)n2)nn1.
What is the InChIKey of 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is GICJQLNDCCRRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-17(26)15-12-23(22-21-15)11-13-5-4-10-24(13)18-19-9-8-16(20-18)27-14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2,(H,25,26).
What are the key properties of 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 167903166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).