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

C6H12Cl2N2 — CID 11389771

IUPAC2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride
SMILESCN1CCC[N+](C)=C1Cl.[Cl-]
InChIInChI=1S/C6H12ClN2.ClH/c1-8-4-3-5-9(2)6(8)7;/h3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyDTOXWOFRSWVJGC-UHFFFAOYSA-M
MW183.08 g/mol
LogP-2.44
Rot. Bonds

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

2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride (PubChem CID 11389771) has the molecular formula C6H12Cl2N2 and a molecular weight of 183.08 g/mol. Its IUPAC name is 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride.

Molecular Properties

Compound Name2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride
PubChem CID11389771
Molecular FormulaC6H12Cl2N2
Molecular Weight183.08 g/mol
Exact Mass182.04
IUPAC Name2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride
SMILESCN1CCC[N+](C)=C1Cl.[Cl-]
InChIInChI=1S/C6H12ClN2.ClH/c1-8-4-3-5-9(2)6(8)7;/h3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyDTOXWOFRSWVJGC-UHFFFAOYSA-M
XLogP-2.44
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.08
LogP ≤ 5-2.44
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 chloride?
The IUPAC name of 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride (CID 11389771) is 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride.
What is the SMILES notation for 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride?
The canonical SMILES for 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride is CN1CCC[N+](C)=C1Cl.[Cl-].
What is the InChIKey of 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride?
The InChIKey is DTOXWOFRSWVJGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12ClN2.ClH/c1-8-4-3-5-9(2)6(8)7;/h3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride?
2-chloro-1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium chloride has a molecular weight of 183.08 g/mol, XLogP of -2.44, 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 chloride is sourced from PubChem (CID 11389771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).