2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium

C11H21N2+ — CID 150648797

IUPAC2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium
SMILESCCC1=CC=[N+](C)C(CC)N1CC
InChIInChI=1S/C11H21N2/c1-5-10-8-9-12(4)11(6-2)13(10)7-3/h8-9,11H,5-7H2,1-4H3/q+1
InChIKeyJBKVXKWUEDBNTR-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.07
Rot. Bonds3

About 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium

2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium (PubChem CID 150648797) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium.

Molecular Properties

Compound Name2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium
PubChem CID150648797
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium
SMILESCCC1=CC=[N+](C)C(CC)N1CC
InChIInChI=1S/C11H21N2/c1-5-10-8-9-12(4)11(6-2)13(10)7-3/h8-9,11H,5-7H2,1-4H3/q+1
InChIKeyJBKVXKWUEDBNTR-UHFFFAOYSA-N
XLogP2.07
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-1-fluoro-2H-pyrimidine
CID 139720638
(3S)-3-fluoro-N,N-dipropyl-2,3-dihydropyridin-4-amine
CID 155454735
1,2,4,6-tetramethyl-2H-pyrimidine
CID 407923
4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-thione chloride
CID 12097273
4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-thione
CID 12097274
1,3,4,6-tetramethyl-2H-pyrimidin-3-ium
CID 21342158
(3Z,5Z)-1,7,7-trimethyl-8-methylidene-2H-1,3-diazocine
CID 57785794
1-Ethyl-6-methyl-2-methylidenepyrimidine
CID 58719966
4-propan-2-yl-6H-pyrimido[1,6-a]pyrimidine
CID 59283470
1,2-Dimethyl-3a,7a-dihydropyrrolo[2,3-b]pyridine
CID 68048011
(2E)-1-ethyl-6-methyl-2-[(Z)-pent-3-enylidene]pyrimidine
CID 89263549
1,6-Dimethyl-2-methylidenepyrimidine;ethane
CID 91418894

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium?
The IUPAC name of 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium (CID 150648797) is 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium.
What is the SMILES notation for 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium?
The canonical SMILES for 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium is CCC1=CC=[N+](C)C(CC)N1CC.
What is the InChIKey of 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium?
The InChIKey is JBKVXKWUEDBNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2/c1-5-10-8-9-12(4)11(6-2)13(10)7-3/h8-9,11H,5-7H2,1-4H3/q+1.
What are the key properties of 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium?
2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium has a molecular weight of 181.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triethyl-1-methyl-2H-pyrimidin-1-ium is sourced from PubChem (CID 150648797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).