1,4,5,6-tetrahydropyrimidin-2-yl propanoate

C7H12N2O2 — CID 54446219

IUPAC1,4,5,6-tetrahydropyrimidin-2-yl propanoate
SMILESCCC(=O)OC1=NCCCN1
InChIInChI=1S/C7H12N2O2/c1-2-6(10)11-7-8-4-3-5-9-7/h2-5H2,1H3,(H,8,9)
InChIKeyWRSJWMCLKIISSB-UHFFFAOYSA-N
MW156.19 g/mol
LogP0.29
Rot. Bonds1

About 1,4,5,6-tetrahydropyrimidin-2-yl propanoate

1,4,5,6-tetrahydropyrimidin-2-yl propanoate (PubChem CID 54446219) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 1,4,5,6-tetrahydropyrimidin-2-yl propanoate.

Molecular Properties

Compound Name1,4,5,6-tetrahydropyrimidin-2-yl propanoate
PubChem CID54446219
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name1,4,5,6-tetrahydropyrimidin-2-yl propanoate
SMILESCCC(=O)OC1=NCCCN1
InChIInChI=1S/C7H12N2O2/c1-2-6(10)11-7-8-4-3-5-9-7/h2-5H2,1H3,(H,8,9)
InChIKeyWRSJWMCLKIISSB-UHFFFAOYSA-N
XLogP0.29
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetrahydropyrimidin-2-yl propanoate?
The IUPAC name of 1,4,5,6-tetrahydropyrimidin-2-yl propanoate (CID 54446219) is 1,4,5,6-tetrahydropyrimidin-2-yl propanoate.
What is the SMILES notation for 1,4,5,6-tetrahydropyrimidin-2-yl propanoate?
The canonical SMILES for 1,4,5,6-tetrahydropyrimidin-2-yl propanoate is CCC(=O)OC1=NCCCN1.
What is the InChIKey of 1,4,5,6-tetrahydropyrimidin-2-yl propanoate?
The InChIKey is WRSJWMCLKIISSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-2-6(10)11-7-8-4-3-5-9-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 1,4,5,6-tetrahydropyrimidin-2-yl propanoate?
1,4,5,6-tetrahydropyrimidin-2-yl propanoate has a molecular weight of 156.19 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydropyrimidin-2-yl propanoate is sourced from PubChem (CID 54446219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).