3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid

C18H22N4O2 — CID 125025999

IUPAC3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)nc([C@H]2CCCN2Cc2cccnc2)n1
InChIInChI=1S/C18H22N4O2/c1-13-10-15(6-7-17(23)24)21-18(20-13)16-5-3-9-22(16)12-14-4-2-8-19-11-14/h2,4,8,10-11,16H,3,5-7,9,12H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyZQLPXVWQGJZVLJ-MRXNPFEDSA-N
MW326.40 g/mol
LogP2.53
Rot. Bonds6

About 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid

3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid (PubChem CID 125025999) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
PubChem CID125025999
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)nc([C@H]2CCCN2Cc2cccnc2)n1
InChIInChI=1S/C18H22N4O2/c1-13-10-15(6-7-17(23)24)21-18(20-13)16-5-3-9-22(16)12-14-4-2-8-19-11-14/h2,4,8,10-11,16H,3,5-7,9,12H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyZQLPXVWQGJZVLJ-MRXNPFEDSA-N
XLogP2.53
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-methyl-2-[(2R)-1-methylpyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 95823594
3-[6-(1-benzylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
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3-[2-(1-cyclohexylpiperidin-2-yl)-6-methylpyrimidin-4-yl]propanoic acid
CID 110256791
3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid
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3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 110258239
3-[1-(pyridin-3-ylmethyl)piperidin-2-yl]propanoic acid
CID 62215820
3-[5,7-dimethyl-2-[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide
CID 95811580
2-[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95841459
2-[(4-methylphenyl)methyl]-6-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95817914
3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
CID 124973545
2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-amine
CID 110256090
3-[[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]pyridine
CID 124992533

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid (CID 125025999) is 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid is Cc1cc(CCC(=O)O)nc([C@H]2CCCN2Cc2cccnc2)n1.
What is the InChIKey of 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid?
The InChIKey is ZQLPXVWQGJZVLJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-10-15(6-7-17(23)24)21-18(20-13)16-5-3-9-22(16)12-14-4-2-8-19-11-14/h2,4,8,10-11,16H,3,5-7,9,12H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid?
3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 125025999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).