3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine

C14H19N3 — CID 123783644

IUPAC3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine
SMILES[H]/N=C/C=C=c1c(CCCC)nc(C)nc1=CC
InChIInChI=1S/C14H19N3/c1-4-6-9-14-12(8-7-10-15)13(5-2)16-11(3)17-14/h5,7,10,15H,4,6,9H2,1-3H3/b13-5?,15-10+
InChIKeyCICKPIRXKAZPQR-SGDAIUJESA-N
MW229.33 g/mol
LogP1.51
Rot. Bonds4

About 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine

3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine (PubChem CID 123783644) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine.

Molecular Properties

Compound Name3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine
PubChem CID123783644
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine
SMILES[H]/N=C/C=C=c1c(CCCC)nc(C)nc1=CC
InChIInChI=1S/C14H19N3/c1-4-6-9-14-12(8-7-10-15)13(5-2)16-11(3)17-14/h5,7,10,15H,4,6,9H2,1-3H3/b13-5?,15-10+
InChIKeyCICKPIRXKAZPQR-SGDAIUJESA-N
XLogP1.51
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5,6-Dihydroindol-4-imine
CID 57269353
(4E)-4-ethylidene-3-N-propylidenenon-2-ene-3,5-diimine
CID 91436110
(4E)-4-(4,5-dihydro-3H-pyridin-2-ylidene)cyclohept-2-en-1-imine
CID 123953591
(2E)-2-but-1-en-2-yl-N-ethylidene-N'-prop-1-en-2-ylpenta-2,4-dienimidamide
CID 144535800
ethane;(4E)-4-ethylidene-5-methyl-6,7-dihydrocyclopenta[d]pyrimidine
CID 144594578
ethane;(4E)-4-ethylidene-2,5-dimethyl-6,7-dihydrocyclopenta[d]pyrimidine
CID 144594600
Ethane;4-ethyl-6,7-dihydroquinazoline
CID 153553810
(1E)-1-[3-[1-(methylideneamino)ethenyl]-6-methyliminocyclohex-2-en-1-ylidene]prop-2-en-1-amine
CID 162527886
7-(cyclohexen-1-yl)-2-ethyl-5H-1,3-diazepine
CID 164902459
(E)-1-[[2-imino-2-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]amino]prop-1-en-1-amine
CID 173964382
(4E)-4-ethylidene-5-methyl-6,7-dihydrocyclopenta[d]pyrimidine
CID 144594579
(4E)-4-ethylidene-2,5-dimethyl-6,7-dihydrocyclopenta[d]pyrimidine
CID 144594601

Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine?
The IUPAC name of 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine (CID 123783644) is 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine.
What is the SMILES notation for 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine?
The canonical SMILES for 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine is [H]/N=C/C=C=c1c(CCCC)nc(C)nc1=CC.
What is the InChIKey of 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine?
The InChIKey is CICKPIRXKAZPQR-SGDAIUJESA-N. The full InChI is InChI=1S/C14H19N3/c1-4-6-9-14-12(8-7-10-15)13(5-2)16-11(3)17-14/h5,7,10,15H,4,6,9H2,1-3H3/b13-5?,15-10+.
What are the key properties of 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine?
3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine has a molecular weight of 229.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-6-ethylidene-2-methylpyrimidin-5-ylidene)prop-2-en-1-imine is sourced from PubChem (CID 123783644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).