2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one

C13H20N3O+ — CID 135737097

IUPAC2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C[NH+]2CCCCC2)nc(C2CC2)[nH]1
InChIInChI=1S/C13H19N3O/c17-12-8-11(9-16-6-2-1-3-7-16)14-13(15-12)10-4-5-10/h8,10H,1-7,9H2,(H,14,15,17)/p+1
InChIKeyOVASXYQMFIWFPN-UHFFFAOYSA-O
MW234.32 g/mol
LogP0.22
Rot. Bonds3

About 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one

2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135737097) has the molecular formula C13H20N3O+ and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135737097
Molecular FormulaC13H20N3O+
Molecular Weight234.32 g/mol
Exact Mass234.16
IUPAC Name2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C[NH+]2CCCCC2)nc(C2CC2)[nH]1
InChIInChI=1S/C13H19N3O/c17-12-8-11(9-16-6-2-1-3-7-16)14-13(15-12)10-4-5-10/h8,10H,1-7,9H2,(H,14,15,17)/p+1
InChIKeyOVASXYQMFIWFPN-UHFFFAOYSA-O
XLogP0.22
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one (CID 135737097) is 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one is O=c1cc(C[NH+]2CCCCC2)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is OVASXYQMFIWFPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O/c17-12-8-11(9-16-6-2-1-3-7-16)14-13(15-12)10-4-5-10/h8,10H,1-7,9H2,(H,14,15,17)/p+1.
What are the key properties of 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 234.32 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(piperidin-1-ium-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135737097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).