2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C16H16N6O2 — CID 70714026

IUPAC2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCN(Cc1cnn(C)c1)c1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C16H16N6O2/c1-21(9-11-8-19-22(2)10-11)16-18-6-4-13(20-16)14-7-12(15(23)24)3-5-17-14/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyBWLXGHLECYBNCC-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.61
Rot. Bonds5

About 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70714026) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70714026
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCN(Cc1cnn(C)c1)c1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C16H16N6O2/c1-21(9-11-8-19-22(2)10-11)16-18-6-4-13(20-16)14-7-12(15(23)24)3-5-17-14/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyBWLXGHLECYBNCC-UHFFFAOYSA-N
XLogP1.61
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70714026) is 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is CN(Cc1cnn(C)c1)c1nccc(-c2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is BWLXGHLECYBNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-21(9-11-8-19-22(2)10-11)16-18-6-4-13(20-16)14-7-12(15(23)24)3-5-17-14/h3-8,10H,9H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70714026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).