3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione

C13H21N3O2 — CID 63800865

IUPAC3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(CC2CCNCC2)c1=O
InChIInChI=1S/C13H21N3O2/c1-2-8-15-9-5-12(17)16(13(15)18)10-11-3-6-14-7-4-11/h5,9,11,14H,2-4,6-8,10H2,1H3
InChIKeyDQDCSLJLNHLLLM-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.42
Rot. Bonds4

About 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione

3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione (PubChem CID 63800865) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione
PubChem CID63800865
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(CC2CCNCC2)c1=O
InChIInChI=1S/C13H21N3O2/c1-2-8-15-9-5-12(17)16(13(15)18)10-11-3-6-14-7-4-11/h5,9,11,14H,2-4,6-8,10H2,1H3
InChIKeyDQDCSLJLNHLLLM-UHFFFAOYSA-N
XLogP0.42
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione (CID 63800865) is 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione is CCCn1ccc(=O)n(CC2CCNCC2)c1=O.
What is the InChIKey of 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione?
The InChIKey is DQDCSLJLNHLLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-8-15-9-5-12(17)16(13(15)18)10-11-3-6-14-7-4-11/h5,9,11,14H,2-4,6-8,10H2,1H3.
What are the key properties of 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione?
3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione has a molecular weight of 251.33 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-ylmethyl)-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 63800865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).