1,3-dipropyl-2H-pyrimidin-3-ium

C10H19N2+ — CID 68982596

IUPAC1,3-dipropyl-2H-pyrimidin-3-ium
SMILESCCCN1C=CC=[N+](CCC)C1
InChIInChI=1S/C10H19N2/c1-3-6-11-8-5-9-12(10-11)7-4-2/h5,8-9H,3-4,6-7,10H2,1-2H3/q+1
InChIKeyBFVSMODQGIVLGA-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.68
Rot. Bonds4

About 1,3-dipropyl-2H-pyrimidin-3-ium

1,3-dipropyl-2H-pyrimidin-3-ium (PubChem CID 68982596) has the molecular formula C10H19N2+ and a molecular weight of 167.28 g/mol. Its IUPAC name is 1,3-dipropyl-2H-pyrimidin-3-ium.

Molecular Properties

Compound Name1,3-dipropyl-2H-pyrimidin-3-ium
PubChem CID68982596
Molecular FormulaC10H19N2+
Molecular Weight167.28 g/mol
Exact Mass167.15
IUPAC Name1,3-dipropyl-2H-pyrimidin-3-ium
SMILESCCCN1C=CC=[N+](CCC)C1
InChIInChI=1S/C10H19N2/c1-3-6-11-8-5-9-12(10-11)7-4-2/h5,8-9H,3-4,6-7,10H2,1-2H3/q+1
InChIKeyBFVSMODQGIVLGA-UHFFFAOYSA-N
XLogP1.68
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-2H-pyrimidin-3-ium?
The IUPAC name of 1,3-dipropyl-2H-pyrimidin-3-ium (CID 68982596) is 1,3-dipropyl-2H-pyrimidin-3-ium.
What is the SMILES notation for 1,3-dipropyl-2H-pyrimidin-3-ium?
The canonical SMILES for 1,3-dipropyl-2H-pyrimidin-3-ium is CCCN1C=CC=[N+](CCC)C1.
What is the InChIKey of 1,3-dipropyl-2H-pyrimidin-3-ium?
The InChIKey is BFVSMODQGIVLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2/c1-3-6-11-8-5-9-12(10-11)7-4-2/h5,8-9H,3-4,6-7,10H2,1-2H3/q+1.
What are the key properties of 1,3-dipropyl-2H-pyrimidin-3-ium?
1,3-dipropyl-2H-pyrimidin-3-ium has a molecular weight of 167.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-2H-pyrimidin-3-ium is sourced from PubChem (CID 68982596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).