2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium

C6H12ClN2+ — CID 11389772

IUPAC2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium
SMILESCN1CCC[N+](C)=C1Cl
InChIInChI=1S/C6H12ClN2/c1-8-4-3-5-9(2)6(8)7/h3-5H2,1-2H3/q+1
InChIKeyLVLITRXPNCCMLW-UHFFFAOYSA-N
MW147.63 g/mol
LogP0.56
Rot. Bonds

About 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium

2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium (PubChem CID 11389772) has the molecular formula C6H12ClN2+ and a molecular weight of 147.63 g/mol. Its IUPAC name is 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium.

Molecular Properties

Compound Name2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium
PubChem CID11389772
Molecular FormulaC6H12ClN2+
Molecular Weight147.63 g/mol
Exact Mass147.07
IUPAC Name2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium
SMILESCN1CCC[N+](C)=C1Cl
InChIInChI=1S/C6H12ClN2/c1-8-4-3-5-9(2)6(8)7/h3-5H2,1-2H3/q+1
InChIKeyLVLITRXPNCCMLW-UHFFFAOYSA-N
XLogP0.56
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.63
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium?
The IUPAC name of 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium (CID 11389772) is 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium.
What is the SMILES notation for 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium?
The canonical SMILES for 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium is CN1CCC[N+](C)=C1Cl.
What is the InChIKey of 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium?
The InChIKey is LVLITRXPNCCMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN2/c1-8-4-3-5-9(2)6(8)7/h3-5H2,1-2H3/q+1.
What are the key properties of 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium?
2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium has a molecular weight of 147.63 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium is sourced from PubChem (CID 11389772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).