3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium

C9H17N2+ — CID 70223891

IUPAC3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium
SMILESCCCC1=NC=CC[N+]1(C)C
InChIInChI=1S/C9H17N2/c1-4-6-9-10-7-5-8-11(9,2)3/h5,7H,4,6,8H2,1-3H3/q+1
InChIKeyUOPMKHQADGIBLV-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.79
Rot. Bonds2

About 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium

3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium (PubChem CID 70223891) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium
PubChem CID70223891
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium
SMILESCCCC1=NC=CC[N+]1(C)C
InChIInChI=1S/C9H17N2/c1-4-6-9-10-7-5-8-11(9,2)3/h5,7H,4,6,8H2,1-3H3/q+1
InChIKeyUOPMKHQADGIBLV-UHFFFAOYSA-N
XLogP1.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium?
The IUPAC name of 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium (CID 70223891) is 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium.
What is the SMILES notation for 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium?
The canonical SMILES for 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium is CCCC1=NC=CC[N+]1(C)C.
What is the InChIKey of 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium?
The InChIKey is UOPMKHQADGIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2/c1-4-6-9-10-7-5-8-11(9,2)3/h5,7H,4,6,8H2,1-3H3/q+1.
What are the key properties of 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium?
3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium has a molecular weight of 153.25 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-propyl-4H-pyrimidin-3-ium is sourced from PubChem (CID 70223891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).