4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine

C13H22N3+ — CID 123921130

IUPAC4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine
SMILESC=C1C(NC(=CC)C(C)C)=NC[N+](=C)C1C
InChIInChI=1S/C13H22N3/c1-7-12(9(2)3)15-13-10(4)11(5)16(6)8-14-13/h7,9,11H,4,6,8H2,1-3,5H3,(H,14,15)/q+1
InChIKeyHOMHORFWDRGWIA-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.16
Rot. Bonds2

About 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine

4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine (PubChem CID 123921130) has the molecular formula C13H22N3+ and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine.

Molecular Properties

Compound Name4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine
PubChem CID123921130
Molecular FormulaC13H22N3+
Molecular Weight220.34 g/mol
Exact Mass220.18
IUPAC Name4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine
SMILESC=C1C(NC(=CC)C(C)C)=NC[N+](=C)C1C
InChIInChI=1S/C13H22N3/c1-7-12(9(2)3)15-13-10(4)11(5)16(6)8-14-13/h7,9,11H,4,6,8H2,1-3,5H3,(H,14,15)/q+1
InChIKeyHOMHORFWDRGWIA-UHFFFAOYSA-N
XLogP2.16
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine with MolForge

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Related Compounds

2-But-1-en-2-yl-6-propan-2-yl-1,4-dihydropyrimidine
CID 90865640
(4R)-6-methyl-2-[(E)-pent-2-en-3-yl]-4-prop-2-enyl-1,4-dihydropyrimidine
CID 129208626
(5E,6E)-N-propan-2-yl-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
CID 134558396
1-methyl-6-methylidene-4-[(Z)-1-methyliminobut-2-en-2-yl]-4,5-dihydropyrimidin-2-amine
CID 143595919
5-methyl-N-pent-1-en-2-yl-2,3-dihydropyridin-6-amine
CID 146416395
N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide
CID 145481643

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine?
The IUPAC name of 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine (CID 123921130) is 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine.
What is the SMILES notation for 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine?
The canonical SMILES for 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine is C=C1C(NC(=CC)C(C)C)=NC[N+](=C)C1C.
What is the InChIKey of 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine?
The InChIKey is HOMHORFWDRGWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3/c1-7-12(9(2)3)15-13-10(4)11(5)16(6)8-14-13/h7,9,11H,4,6,8H2,1-3,5H3,(H,14,15)/q+1.
What are the key properties of 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine?
4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine has a molecular weight of 220.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dimethylidene-N-(4-methylpent-2-en-3-yl)-2,4-dihydropyrimidin-3-ium-6-amine is sourced from PubChem (CID 123921130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).