2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid

C12H17N3O2 — CID 79605634

IUPAC2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccncn2)CC1
InChIInChI=1S/C12H17N3O2/c16-12(17)7-10-2-5-15(6-3-10)8-11-1-4-13-9-14-11/h1,4,9-10H,2-3,5-8H2,(H,16,17)
InChIKeySNFUDANQNNLZKI-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.16
Rot. Bonds4

About 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid

2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid (PubChem CID 79605634) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid
PubChem CID79605634
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccncn2)CC1
InChIInChI=1S/C12H17N3O2/c16-12(17)7-10-2-5-15(6-3-10)8-11-1-4-13-9-14-11/h1,4,9-10H,2-3,5-8H2,(H,16,17)
InChIKeySNFUDANQNNLZKI-UHFFFAOYSA-N
XLogP1.16
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid (CID 79605634) is 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2ccncn2)CC1.
What is the InChIKey of 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid?
The InChIKey is SNFUDANQNNLZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12(17)7-10-2-5-15(6-3-10)8-11-1-4-13-9-14-11/h1,4,9-10H,2-3,5-8H2,(H,16,17).
What are the key properties of 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid?
2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid has a molecular weight of 235.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79605634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).