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

C17H21N5O2 — CID 110256796

IUPAC3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)cc(C2CCCN(c3ncccn3)C2)n1
InChIInChI=1S/C17H21N5O2/c1-12-20-14(5-6-16(23)24)10-15(21-12)13-4-2-9-22(11-13)17-18-7-3-8-19-17/h3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,23,24)
InChIKeyVWKQAHHEIFQDNA-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.98
Rot. Bonds5

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

3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid (PubChem CID 110256796) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid
PubChem CID110256796
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)cc(C2CCCN(c3ncccn3)C2)n1
InChIInChI=1S/C17H21N5O2/c1-12-20-14(5-6-16(23)24)10-15(21-12)13-4-2-9-22(11-13)17-18-7-3-8-19-17/h3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,23,24)
InChIKeyVWKQAHHEIFQDNA-UHFFFAOYSA-N
XLogP1.98
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid
CID 110256794
N,2-dimethyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-amine
CID 110257007
3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 66509805
3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid
CID 95827217
2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]pyrimidine
CID 110254065
2-[(3R)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 95894828
3-[6-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]-2-pyridinyl]propanoic acid
CID 95827209
3-[6-[(3S)-1-methylpiperidin-3-yl]-2-pyridinyl]propanoic acid
CID 95804855
3-[6-(1-benzylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 132764003
3-[6-[(3R)-1-propan-2-ylpiperidin-3-yl]-2-pyridinyl]propanoic acid
CID 124938907
3-[6-[(3S)-1-(2-aminoacetyl)piperidin-3-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide
CID 124943919
3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid
CID 95827284

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid (CID 110256796) is 3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid is Cc1nc(CCC(=O)O)cc(C2CCCN(c3ncccn3)C2)n1.
What is the InChIKey of 3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid?
The InChIKey is VWKQAHHEIFQDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-20-14(5-6-16(23)24)10-15(21-12)13-4-2-9-22(11-13)17-18-7-3-8-19-17/h3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,23,24).
What are the key properties of 3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid?
3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid has a molecular weight of 327.39 g/mol, XLogP of 1.98, 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-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 110256796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).