3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid

C16H19N5O2 — CID 110256794

IUPAC3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)cc(C2CCCN2c2ncccn2)n1
InChIInChI=1S/C16H19N5O2/c1-11-19-12(5-6-15(22)23)10-13(20-11)14-4-2-9-21(14)16-17-7-3-8-18-16/h3,7-8,10,14H,2,4-6,9H2,1H3,(H,22,23)
InChIKeyZXHJGQHMGCDJMF-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.93
Rot. Bonds5

About 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid

3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid (PubChem CID 110256794) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid
PubChem CID110256794
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)cc(C2CCCN2c2ncccn2)n1
InChIInChI=1S/C16H19N5O2/c1-11-19-12(5-6-15(22)23)10-13(20-11)14-4-2-9-21(14)16-17-7-3-8-18-16/h3,7-8,10,14H,2,4-6,9H2,1H3,(H,22,23)
InChIKeyZXHJGQHMGCDJMF-UHFFFAOYSA-N
XLogP1.93
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
CID 124973545
3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid
CID 110256796
3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]propanamide
CID 95827338
3-[6-(1-benzylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 132764003
N,2-dimethyl-6-[(2S)-1-pyrimidin-2-ylpyrrolidin-2-yl]pyrimidin-4-amine
CID 124986346
2-methyl-N-pyrimidin-2-yl-6-[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]pyrimidin-4-amine
CID 95820566
3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 66509805
2-methyl-4-(5-methyl-1H-imidazol-2-yl)-6-[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]pyrimidine
CID 125012503
2-methyl-N-pyrimidin-2-yl-6-[(2S)-1-pyrimidin-2-ylpiperidin-2-yl]pyrimidin-4-amine
CID 95842576
3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid
CID 95827217
ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate
CID 175656212
N,2-dimethyl-6-[(2S)-1-pyrimidin-2-ylazetidin-2-yl]pyrimidin-4-amine
CID 95847255

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid (CID 110256794) is 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid is Cc1nc(CCC(=O)O)cc(C2CCCN2c2ncccn2)n1.
What is the InChIKey of 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid?
The InChIKey is ZXHJGQHMGCDJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11-19-12(5-6-15(22)23)10-13(20-11)14-4-2-9-21(14)16-17-7-3-8-18-16/h3,7-8,10,14H,2,4-6,9H2,1H3,(H,22,23).
What are the key properties of 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid?
3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 110256794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).