2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid

C14H21N3O4 — CID 136972364

IUPAC2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCOc1c(N2CCCC(C(C)(C)C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-14(2,13(19)20)9-5-4-6-17(7-9)11-10(21-3)12(18)16-8-15-11/h8-9H,4-7H2,1-3H3,(H,19,20)(H,15,16,18)
InChIKeyNMRRREVDQBLKQQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.11
Rot. Bonds4

About 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 136972364) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID136972364
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCOc1c(N2CCCC(C(C)(C)C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-14(2,13(19)20)9-5-4-6-17(7-9)11-10(21-3)12(18)16-8-15-11/h8-9H,4-7H2,1-3H3,(H,19,20)(H,15,16,18)
InChIKeyNMRRREVDQBLKQQ-UHFFFAOYSA-N
XLogP1.11
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid (CID 136972364) is 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid is COc1c(N2CCCC(C(C)(C)C(=O)O)C2)nc[nH]c1=O.
What is the InChIKey of 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is NMRRREVDQBLKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,13(19)20)9-5-4-6-17(7-9)11-10(21-3)12(18)16-8-15-11/h8-9H,4-7H2,1-3H3,(H,19,20)(H,15,16,18).
What are the key properties of 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 136972364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).