6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid

C18H14F2N4O2 — CID 59399063

IUPAC6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid
SMILESCC(C)(c1cccc(C(=O)O)n1)c1nccc(-c2ccc(F)nc2F)n1
InChIInChI=1S/C18H14F2N4O2/c1-18(2,13-5-3-4-12(22-13)16(25)26)17-21-9-8-11(23-17)10-6-7-14(19)24-15(10)20/h3-9H,1-2H3,(H,25,26)
InChIKeyIDDBGEBHMXJKLA-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.24
Rot. Bonds4

About 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid

6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid (PubChem CID 59399063) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid
PubChem CID59399063
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid
SMILESCC(C)(c1cccc(C(=O)O)n1)c1nccc(-c2ccc(F)nc2F)n1
InChIInChI=1S/C18H14F2N4O2/c1-18(2,13-5-3-4-12(22-13)16(25)26)17-21-9-8-11(23-17)10-6-7-14(19)24-15(10)20/h3-9H,1-2H3,(H,25,26)
InChIKeyIDDBGEBHMXJKLA-UHFFFAOYSA-N
XLogP3.24
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,8-Naphthyridine-2-carboxylic acid
CID 735156
6-(3,4-Difluorophenyl)pyrimidine-4-carboxylic acid
CID 67218051
6-(3-Fluorophenyl)pyrimidine-4-carboxylic acid
CID 67218312
6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
6-(2,4-Difluorophenyl)pyrimidine-4-carboxylic acid
CID 44633501
6-(Pyridin-3-yl)pyrimidine-4-carboxylic acid
CID 57569654
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-[2-[(2-Amino-4-pyridinyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453858
US9969726, Example 116
CID 118577130
US9969726, Example 69
CID 118577294
US9969726, Example 97
CID 118586367
US9969726, Example 82
CID 118586625

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid (CID 59399063) is 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid is CC(C)(c1cccc(C(=O)O)n1)c1nccc(-c2ccc(F)nc2F)n1.
What is the InChIKey of 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is IDDBGEBHMXJKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-18(2,13-5-3-4-12(22-13)16(25)26)17-21-9-8-11(23-17)10-6-7-14(19)24-15(10)20/h3-9H,1-2H3,(H,25,26).
What are the key properties of 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid?
6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 356.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2,6-difluoro-3-pyridinyl)pyrimidin-2-yl]propan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59399063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).