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

C20H24N4O3 — CID 110120505

IUPAC5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cncc(C(=O)O)c2)nc(C2CCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C20H24N4O3/c1-12-7-16(14-8-15(18(25)26)10-21-9-14)23-17(22-12)13-5-6-24(11-13)19(27)20(2,3)4/h7-10,13H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyBHWRQBSGRDNTLA-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.91
Rot. Bonds3

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

5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (PubChem CID 110120505) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
PubChem CID110120505
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cncc(C(=O)O)c2)nc(C2CCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C20H24N4O3/c1-12-7-16(14-8-15(18(25)26)10-21-9-14)23-17(22-12)13-5-6-24(11-13)19(27)20(2,3)4/h7-10,13H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyBHWRQBSGRDNTLA-UHFFFAOYSA-N
XLogP2.91
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124981317
4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120422
3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120331
5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124948268
5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124992100
5-[6-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 110120519
5-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133765
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
5-[5-[[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125026683
5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133778
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120354

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (CID 110120505) is 5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is Cc1cc(-c2cncc(C(=O)O)c2)nc(C2CCN(C(=O)C(C)(C)C)C2)n1.
What is the InChIKey of 5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The InChIKey is BHWRQBSGRDNTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-12-7-16(14-8-15(18(25)26)10-21-9-14)23-17(22-12)13-5-6-24(11-13)19(27)20(2,3)4/h7-10,13H,5-6,11H2,1-4H3,(H,25,26).
What are the key properties of 5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110120505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).