1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one

C9H17N2O+ — CID 87449105

IUPAC1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one
SMILESCC(=O)CN1CCC[N+](C)=C1C
InChIInChI=1S/C9H17N2O/c1-8(12)7-11-6-4-5-10(3)9(11)2/h4-7H2,1-3H3/q+1
InChIKeySHTACAJEKXAKTA-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.34
Rot. Bonds2

About 1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one

1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one (PubChem CID 87449105) has the molecular formula C9H17N2O+ and a molecular weight of 169.25 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one
PubChem CID87449105
Molecular FormulaC9H17N2O+
Molecular Weight169.25 g/mol
Exact Mass169.13
IUPAC Name1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one
SMILESCC(=O)CN1CCC[N+](C)=C1C
InChIInChI=1S/C9H17N2O/c1-8(12)7-11-6-4-5-10(3)9(11)2/h4-7H2,1-3H3/q+1
InChIKeySHTACAJEKXAKTA-UHFFFAOYSA-N
XLogP0.34
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one?
The IUPAC name of 1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one (CID 87449105) is 1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one.
What is the SMILES notation for 1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one?
The canonical SMILES for 1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one is CC(=O)CN1CCC[N+](C)=C1C.
What is the InChIKey of 1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one?
The InChIKey is SHTACAJEKXAKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O/c1-8(12)7-11-6-4-5-10(3)9(11)2/h4-7H2,1-3H3/q+1.
What are the key properties of 1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one?
1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one has a molecular weight of 169.25 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one is sourced from PubChem (CID 87449105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).