3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid

C14H20N4O3 — CID 62272482

IUPAC3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCN(c3ncccn3)CC2)CCOC1
InChIInChI=1S/C14H20N4O3/c19-12(20)14(2-9-21-11-14)10-17-5-7-18(8-6-17)13-15-3-1-4-16-13/h1,3-4H,2,5-11H2,(H,19,20)
InChIKeyPAABZHLSIUPMSL-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.09
Rot. Bonds4

About 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid

3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid (PubChem CID 62272482) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
PubChem CID62272482
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCN(c3ncccn3)CC2)CCOC1
InChIInChI=1S/C14H20N4O3/c19-12(20)14(2-9-21-11-14)10-17-5-7-18(8-6-17)13-15-3-1-4-16-13/h1,3-4H,2,5-11H2,(H,19,20)
InChIKeyPAABZHLSIUPMSL-UHFFFAOYSA-N
XLogP0.09
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid (CID 62272482) is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid is O=C(O)C1(CN2CCN(c3ncccn3)CC2)CCOC1.
What is the InChIKey of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid?
The InChIKey is PAABZHLSIUPMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c19-12(20)14(2-9-21-11-14)10-17-5-7-18(8-6-17)13-15-3-1-4-16-13/h1,3-4H,2,5-11H2,(H,19,20).
What are the key properties of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid?
3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 62272482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).