1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol

C9H20N3O+ — CID 151794897

IUPAC1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol
SMILESCC(O)[N+]1(C)C=CCNC1N(C)C
InChIInChI=1S/C9H20N3O/c1-8(13)12(4)7-5-6-10-9(12)11(2)3/h5,7-10,13H,6H2,1-4H3/q+1
InChIKeyRXJUZRRECWEAOH-UHFFFAOYSA-N
MW186.28 g/mol
LogP-0.27
Rot. Bonds2

About 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol

1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol (PubChem CID 151794897) has the molecular formula C9H20N3O+ and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol
PubChem CID151794897
Molecular FormulaC9H20N3O+
Molecular Weight186.28 g/mol
Exact Mass186.16
IUPAC Name1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol
SMILESCC(O)[N+]1(C)C=CCNC1N(C)C
InChIInChI=1S/C9H20N3O/c1-8(13)12(4)7-5-6-10-9(12)11(2)3/h5,7-10,13H,6H2,1-4H3/q+1
InChIKeyRXJUZRRECWEAOH-UHFFFAOYSA-N
XLogP-0.27
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol?
The IUPAC name of 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol (CID 151794897) is 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol.
What is the SMILES notation for 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol?
The canonical SMILES for 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol is CC(O)[N+]1(C)C=CCNC1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol?
The InChIKey is RXJUZRRECWEAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N3O/c1-8(13)12(4)7-5-6-10-9(12)11(2)3/h5,7-10,13H,6H2,1-4H3/q+1.
What are the key properties of 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol?
1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol has a molecular weight of 186.28 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-methyl-2,6-dihydro-1H-pyrimidin-3-ium-3-yl]ethanol is sourced from PubChem (CID 151794897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).