3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium

C18H33N2+ — CID 91060564

IUPAC3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium
SMILESCCC(C)CC(C1=CC(C(C)C)NC=[N+]1C)C1CC1C
InChIInChI=1S/C18H32N2/c1-7-13(4)8-16(15-9-14(15)5)18-10-17(12(2)3)19-11-20(18)6/h10-17H,7-9H2,1-6H3/p+1
InChIKeyAGXQXHKPBMYFJS-UHFFFAOYSA-O
MW277.48 g/mol
LogP3.88
Rot. Bonds6

About 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium

3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium (PubChem CID 91060564) has the molecular formula C18H33N2+ and a molecular weight of 277.48 g/mol. Its IUPAC name is 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium.

Molecular Properties

Compound Name3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium
PubChem CID91060564
Molecular FormulaC18H33N2+
Molecular Weight277.48 g/mol
Exact Mass277.26
IUPAC Name3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium
SMILESCCC(C)CC(C1=CC(C(C)C)NC=[N+]1C)C1CC1C
InChIInChI=1S/C18H32N2/c1-7-13(4)8-16(15-9-14(15)5)18-10-17(12(2)3)19-11-20(18)6/h10-17H,7-9H2,1-6H3/p+1
InChIKeyAGXQXHKPBMYFJS-UHFFFAOYSA-O
XLogP3.88
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(3,8-dimethyldecan-5-yl)-1,3-dimethyl-4-propan-2-yl-4H-pyrimidin-3-ium
CID 91006323
6-Ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium
CID 91128171
heptane;methane;N'-methyl-N-[(Z)-8-methylnon-2-en-3-yl]methanimidamide
CID 143961640
N'-[(4Z)-2,5-dimethyl-6-[(4-propan-2-ylcyclohexyl)amino]hepta-2,4,6-trien-3-yl]-N-ethyl-N-methylmethanimidamide
CID 144463801
(2R)-N-[4-[2-[(Z,2S,3S,6S)-3-ethyl-6,7-dimethyloct-4-en-2-yl]cyclopropyl]-2-(piperazin-1-ylmethylideneamino)butyl]-2-methylbutan-1-amine
CID 163661423
Diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium
CID 163803428
6-[(3R,7Z,8Z)-4-[(E)-1-ethenylprop-1-enyl]-7-ethylidenedeca-1,8-dien-3-yl]-4-[(1E,4R)-4-ethyl-3-prop-2-enylhexa-1,5-dienyl]-1,4-dihydropyrimidine
CID 174363673
2-[4-[1-(4-Methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine
CID 163803429

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium?
The IUPAC name of 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium (CID 91060564) is 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium.
What is the SMILES notation for 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium?
The canonical SMILES for 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium is CCC(C)CC(C1=CC(C(C)C)NC=[N+]1C)C1CC1C.
What is the InChIKey of 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium?
The InChIKey is AGXQXHKPBMYFJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H32N2/c1-7-13(4)8-16(15-9-14(15)5)18-10-17(12(2)3)19-11-20(18)6/h10-17H,7-9H2,1-6H3/p+1.
What are the key properties of 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium?
3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium has a molecular weight of 277.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium is sourced from PubChem (CID 91060564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).