5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid

C18H20N4O4 — CID 110133778

IUPAC5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCOCC(=O)N1CCC(c2cc(-c3cncc(C(=O)O)c3)nc(C)n2)C1
InChIInChI=1S/C18H20N4O4/c1-11-20-15(12-3-4-22(9-12)17(23)10-26-2)6-16(21-11)13-5-14(18(24)25)8-19-7-13/h5-8,12H,3-4,9-10H2,1-2H3,(H,24,25)
InChIKeyYCTMQIJOIOCVHC-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.51
Rot. Bonds5

About 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid

5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (PubChem CID 110133778) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
PubChem CID110133778
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCOCC(=O)N1CCC(c2cc(-c3cncc(C(=O)O)c3)nc(C)n2)C1
InChIInChI=1S/C18H20N4O4/c1-11-20-15(12-3-4-22(9-12)17(23)10-26-2)6-16(21-11)13-5-14(18(24)25)8-19-7-13/h5-8,12H,3-4,9-10H2,1-2H3,(H,24,25)
InChIKeyYCTMQIJOIOCVHC-UHFFFAOYSA-N
XLogP1.51
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (CID 110133778) is 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is COCC(=O)N1CCC(c2cc(-c3cncc(C(=O)O)c3)nc(C)n2)C1.
What is the InChIKey of 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The InChIKey is YCTMQIJOIOCVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11-20-15(12-3-4-22(9-12)17(23)10-26-2)6-16(21-11)13-5-14(18(24)25)8-19-7-13/h5-8,12H,3-4,9-10H2,1-2H3,(H,24,25).
What are the key properties of 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110133778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).