3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid

C18H22N4O2 — CID 124973545

IUPAC3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
SMILESCc1cc(C)nc(N2CCC[C@H]2c2cccc(CCC(=O)O)n2)n1
InChIInChI=1S/C18H22N4O2/c1-12-11-13(2)20-18(19-12)22-10-4-7-16(22)15-6-3-5-14(21-15)8-9-17(23)24/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyKKTZLMZZEXHEQK-INIZCTEOSA-N
MW326.40 g/mol
LogP2.85
Rot. Bonds5

About 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid

3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid (PubChem CID 124973545) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
PubChem CID124973545
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
SMILESCc1cc(C)nc(N2CCC[C@H]2c2cccc(CCC(=O)O)n2)n1
InChIInChI=1S/C18H22N4O2/c1-12-11-13(2)20-18(19-12)22-10-4-7-16(22)15-6-3-5-14(21-15)8-9-17(23)24/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyKKTZLMZZEXHEQK-INIZCTEOSA-N
XLogP2.85
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid
CID 110256794
3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]propanamide
CID 95827338
3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 110258239
3-[6-[(3S)-1-methylpiperidin-3-yl]-2-pyridinyl]propanoic acid
CID 95804855
3-[6-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
CID 110258258
3-[6-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
CID 110258268
3-[6-methyl-2-[(2R)-1-methylpyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 95823594
3-[6-[(3R)-1-propan-2-ylpiperidin-3-yl]-2-pyridinyl]propanoic acid
CID 124938907
3-[6-[(2R)-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
CID 95827389
3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-methylpropanamide
CID 110269727
2-[(2R)-2-(6-imidazol-1-yl-2-pyridinyl)pyrrolidin-1-yl]-4,6-dimethylpyrimidine
CID 124998210
3-[4-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-2-yl]propanoic acid
CID 116894130

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid (CID 124973545) is 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid is Cc1cc(C)nc(N2CCC[C@H]2c2cccc(CCC(=O)O)n2)n1.
What is the InChIKey of 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid?
The InChIKey is KKTZLMZZEXHEQK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-11-13(2)20-18(19-12)22-10-4-7-16(22)15-6-3-5-14(21-15)8-9-17(23)24/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid?
3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 124973545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).