2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid

C17H14ClN5O2 — CID 118248580

IUPAC2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid
SMILESCc1nccc(Nc2cc(-c3cnc(Cl)c(C(=O)O)c3C)ccn2)n1
InChIInChI=1S/C17H14ClN5O2/c1-9-12(8-21-16(18)15(9)17(24)25)11-3-5-20-14(7-11)23-13-4-6-19-10(2)22-13/h3-8H,1-2H3,(H,24,25)(H,19,20,22,23)
InChIKeyYDHRXZWBSKUETO-UHFFFAOYSA-N
MW355.79 g/mol
LogP3.65
Rot. Bonds4

About 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid

2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 118248580) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid
PubChem CID118248580
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid
SMILESCc1nccc(Nc2cc(-c3cnc(Cl)c(C(=O)O)c3C)ccn2)n1
InChIInChI=1S/C17H14ClN5O2/c1-9-12(8-21-16(18)15(9)17(24)25)11-3-5-20-14(7-11)23-13-4-6-19-10(2)22-13/h3-8H,1-2H3,(H,24,25)(H,19,20,22,23)
InChIKeyYDHRXZWBSKUETO-UHFFFAOYSA-N
XLogP3.65
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid (CID 118248580) is 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid is Cc1nccc(Nc2cc(-c3cnc(Cl)c(C(=O)O)c3C)ccn2)n1.
What is the InChIKey of 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is YDHRXZWBSKUETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c1-9-12(8-21-16(18)15(9)17(24)25)11-3-5-20-14(7-11)23-13-4-6-19-10(2)22-13/h3-8H,1-2H3,(H,24,25)(H,19,20,22,23).
What are the key properties of 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid?
2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 355.79 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118248580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).