2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C16H16N6O3 — CID 70748491

IUPAC2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCOCc1cc(CNc2nccc(-c3cc(C(=O)O)ccn3)n2)[nH]n1
InChIInChI=1S/C16H16N6O3/c1-25-9-12-7-11(21-22-12)8-19-16-18-5-3-13(20-16)14-6-10(15(23)24)2-4-17-14/h2-7H,8-9H2,1H3,(H,21,22)(H,23,24)(H,18,19,20)
InChIKeyYOJITZCXKZAKKT-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.72
Rot. Bonds7

About 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70748491) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70748491
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCOCc1cc(CNc2nccc(-c3cc(C(=O)O)ccn3)n2)[nH]n1
InChIInChI=1S/C16H16N6O3/c1-25-9-12-7-11(21-22-12)8-19-16-18-5-3-13(20-16)14-6-10(15(23)24)2-4-17-14/h2-7H,8-9H2,1H3,(H,21,22)(H,23,24)(H,18,19,20)
InChIKeyYOJITZCXKZAKKT-UHFFFAOYSA-N
XLogP1.72
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70748491) is 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is COCc1cc(CNc2nccc(-c3cc(C(=O)O)ccn3)n2)[nH]n1.
What is the InChIKey of 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is YOJITZCXKZAKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-25-9-12-7-11(21-22-12)8-19-16-18-5-3-13(20-16)14-6-10(15(23)24)2-4-17-14/h2-7H,8-9H2,1H3,(H,21,22)(H,23,24)(H,18,19,20).
What are the key properties of 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70748491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).