1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride

C7H13ClN2O — CID 68518797

IUPAC1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride
SMILESCC1C=C[NH+](C)C(=O)N1C.[Cl-]
InChIInChI=1S/C7H12N2O.ClH/c1-6-4-5-8(2)7(10)9(6)3;/h4-6H,1-3H3;1H
InChIKeyHTEYSTPHXXTSGE-UHFFFAOYSA-N
MW176.65 g/mol
LogP-3.53
Rot. Bonds

About 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride

1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride (PubChem CID 68518797) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride.

Molecular Properties

Compound Name1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride
PubChem CID68518797
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride
SMILESCC1C=C[NH+](C)C(=O)N1C.[Cl-]
InChIInChI=1S/C7H12N2O.ClH/c1-6-4-5-8(2)7(10)9(6)3;/h4-6H,1-3H3;1H
InChIKeyHTEYSTPHXXTSGE-UHFFFAOYSA-N
XLogP-3.53
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 5-3.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride?
The IUPAC name of 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride (CID 68518797) is 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride.
What is the SMILES notation for 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride?
The canonical SMILES for 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride is CC1C=C[NH+](C)C(=O)N1C.[Cl-].
What is the InChIKey of 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride?
The InChIKey is HTEYSTPHXXTSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.ClH/c1-6-4-5-8(2)7(10)9(6)3;/h4-6H,1-3H3;1H.
What are the key properties of 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride?
1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride has a molecular weight of 176.65 g/mol, XLogP of -3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-one chloride is sourced from PubChem (CID 68518797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).