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

C12H18N4O2 — CID 90487992

IUPAC2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid
SMILESCNc1nccc(N2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O2/c1-13-12-14-5-2-10(15-12)16-6-3-9(4-7-16)8-11(17)18/h2,5,9H,3-4,6-8H2,1H3,(H,17,18)(H,13,14,15)
InChIKeyOCPUWYURUUECIS-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.21
Rot. Bonds4

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

2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid (PubChem CID 90487992) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid
PubChem CID90487992
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid
SMILESCNc1nccc(N2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O2/c1-13-12-14-5-2-10(15-12)16-6-3-9(4-7-16)8-11(17)18/h2,5,9H,3-4,6-8H2,1H3,(H,17,18)(H,13,14,15)
InChIKeyOCPUWYURUUECIS-UHFFFAOYSA-N
XLogP1.21
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid (CID 90487992) is 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid is CNc1nccc(N2CCC(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The InChIKey is OCPUWYURUUECIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-13-12-14-5-2-10(15-12)16-6-3-9(4-7-16)8-11(17)18/h2,5,9H,3-4,6-8H2,1H3,(H,17,18)(H,13,14,15).
What are the key properties of 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid?
2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 90487992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).