3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine

C18H32N6 — CID 143397540

IUPAC3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine
SMILESC/C=C\C=C1/C/C(=N\CCCN(C)C)N=C(CN2CCNCC2)N1
InChIInChI=1S/C18H32N6/c1-4-5-7-16-14-17(20-8-6-11-23(2)3)22-18(21-16)15-24-12-9-19-10-13-24/h4-5,7,19H,6,8-15H2,1-3H3,(H,20,21,22)/b5-4-,16-7+
InChIKeyKJVJPPLCHLCKSI-NXJGATQJSA-N
MW332.50 g/mol
LogP1.09
Rot. Bonds7

About 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine

3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine (PubChem CID 143397540) has the molecular formula C18H32N6 and a molecular weight of 332.50 g/mol. Its IUPAC name is 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine
PubChem CID143397540
Molecular FormulaC18H32N6
Molecular Weight332.50 g/mol
Exact Mass332.27
IUPAC Name3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine
SMILESC/C=C\C=C1/C/C(=N\CCCN(C)C)N=C(CN2CCNCC2)N1
InChIInChI=1S/C18H32N6/c1-4-5-7-16-14-17(20-8-6-11-23(2)3)22-18(21-16)15-24-12-9-19-10-13-24/h4-5,7,19H,6,8-15H2,1-3H3,(H,20,21,22)/b5-4-,16-7+
InChIKeyKJVJPPLCHLCKSI-NXJGATQJSA-N
XLogP1.09
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hept-2-enyl-2,5,6-trimethyl-3-piperazin-1-yl-2H-pyrazine
CID 69355727
N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
CID 123385845
N-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]propyl]-5,6-dihydro-3H-isoindol-1-amine
CID 141911172
2-(3-methylpiperazin-1-yl)-3H-azepine
CID 142940907
N,N-dimethyl-3-[[(5E)-4-methyl-5-[(Z)-pent-2-enylidene]-2-(piperazin-1-ylmethyl)-1,4-dihydropyrimidin-6-ylidene]amino]propan-1-amine;ethane
CID 143396961
N-[(5E,6E)-6-ethylidene-2-(piperazin-1-ylmethyl)-5-propylidenepyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 143397811
ethane;1-methyl-4-[(3E,5Z)-5-methylocta-3,5-dien-3-yl]piperazine;N'-methylpropanimidamide
CID 144572100
1-[(5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-pyridinyl]piperazine
CID 156377873
2-[4-aminobutyl-[2-(5-methyl-1,2-dihydropyridin-6-yl)ethyl]amino]-N-ethenyl-N,N'-dimethylethanimidamide
CID 156421198
1-[(5Z)-5-ethylidene-6-methylidene-2-pyridinyl]piperazine
CID 170154366
(E)-N-[[(6E)-4-[(Z)-but-2-en-2-yl]-5-methyl-6-propylidene-1H-pyrimidin-2-yl]methyl]-N-propylbut-2-en-1-amine
CID 173965440
(3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine
CID 143346526

Frequently Asked Questions

What is the IUPAC name of 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine (CID 143397540) is 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine is C/C=C\C=C1/C/C(=N\CCCN(C)C)N=C(CN2CCNCC2)N1.
What is the InChIKey of 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine?
The InChIKey is KJVJPPLCHLCKSI-NXJGATQJSA-N. The full InChI is InChI=1S/C18H32N6/c1-4-5-7-16-14-17(20-8-6-11-23(2)3)22-18(21-16)15-24-12-9-19-10-13-24/h4-5,7,19H,6,8-15H2,1-3H3,(H,20,21,22)/b5-4-,16-7+.
What are the key properties of 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine?
3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine has a molecular weight of 332.50 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 143397540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).