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

C17H21N5O2 — CID 95827217

IUPAC3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)cc(C2CCN(c3cnccn3)CC2)n1
InChIInChI=1S/C17H21N5O2/c1-12-20-14(2-3-17(23)24)10-15(21-12)13-4-8-22(9-5-13)16-11-18-6-7-19-16/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyJNCLZJKOOJDAPF-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.98
Rot. Bonds5

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

3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid (PubChem CID 95827217) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid
PubChem CID95827217
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)cc(C2CCN(c3cnccn3)CC2)n1
InChIInChI=1S/C17H21N5O2/c1-12-20-14(2-3-17(23)24)10-15(21-12)13-4-8-22(9-5-13)16-11-18-6-7-19-16/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyJNCLZJKOOJDAPF-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-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 66509805
3-[6-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]-2-pyridinyl]propanoic acid
CID 95827209
3-[2-methyl-6-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanoic acid
CID 110256796
3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid
CID 110256794
N,N,2-trimethyl-6-[(3S)-1-pyrazin-2-ylpyrrolidin-3-yl]pyrimidin-4-amine
CID 95824032
2-(1-pyrazin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879709
2-[methyl-(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]acetic acid
CID 119346169
3-[4-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-2-yl]propanoic acid
CID 116894130
N-[2-methyl-6-(1-pyrazin-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 155985361
3-[5-(1-methylpiperidin-4-yl)pyrazin-2-yl]propanoic acid
CID 73439559
3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid
CID 31125379
3-phenoxy-N-(1-pyrazin-2-ylpiperidin-4-yl)propanamide
CID 118780415

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid (CID 95827217) is 3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid is Cc1nc(CCC(=O)O)cc(C2CCN(c3cnccn3)CC2)n1.
What is the InChIKey of 3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid?
The InChIKey is JNCLZJKOOJDAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-20-14(2-3-17(23)24)10-15(21-12)13-4-8-22(9-5-13)16-11-18-6-7-19-16/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,23,24).
What are the key properties of 3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid?
3-[2-methyl-6-(1-pyrazin-2-ylpiperidin-4-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-pyrazin-2-ylpiperidin-4-yl)pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 95827217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).