6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane

C24H46N6OS — CID 143340877

IUPAC6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane
SMILESCC.CC/C=C(/N/N=C/c1cc(N(CCC)CCC)nc(OCCNC)n1)SC(C)CC
InChIInChI=1S/C22H40N6OS.C2H6/c1-7-11-21(30-18(5)10-4)27-24-17-19-16-20(28(13-8-2)14-9-3)26-22(25-19)29-15-12-23-6;1-2/h11,16-18,23,27H,7-10,12-15H2,1-6H3;1-2H3/b21-11-,24-17+;
InChIKeyLDRMXHMQYDKNNE-KAVDRHFZSA-N
MW466.74 g/mol
LogP5.43
Rot. Bonds16

About 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane

6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane (PubChem CID 143340877) has the molecular formula C24H46N6OS and a molecular weight of 466.74 g/mol. Its IUPAC name is 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane.

Molecular Properties

Compound Name6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane
PubChem CID143340877
Molecular FormulaC24H46N6OS
Molecular Weight466.74 g/mol
Exact Mass466.35
IUPAC Name6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane
SMILESCC.CC/C=C(/N/N=C/c1cc(N(CCC)CCC)nc(OCCNC)n1)SC(C)CC
InChIInChI=1S/C22H40N6OS.C2H6/c1-7-11-21(30-18(5)10-4)27-24-17-19-16-20(28(13-8-2)14-9-3)26-22(25-19)29-15-12-23-6;1-2/h11,16-18,23,27H,7-10,12-15H2,1-6H3;1-2H3/b21-11-,24-17+;
InChIKeyLDRMXHMQYDKNNE-KAVDRHFZSA-N
XLogP5.43
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol
CID 143340701
2-[2-[ethyl(pentyl)amino]ethoxy]-6-[(E)-(naphthalen-2-ylhydrazinylidene)methyl]-N,N-dipropylpyrimidin-4-amine
CID 143340641
6-[(E)-[(4,5-dimethylfuran-2-yl)hydrazinylidene]methyl]-2-(2-piperidin-1-ylethoxy)-N,N-dipropylpyrimidin-4-amine
CID 89332288
6-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 89358334
6-[(E)-[(2,5-dimethylphenyl)hydrazinylidene]methyl]-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 143340667
4-[(2E)-2-[[6-[butyl(propyl)amino]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]methylidene]hydrazinyl]phenol
CID 143847127
6-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 89332198
N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine
CID 89358286
3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide
CID 143533487
2-[(E)-[(4,5-dimethylfuran-2-yl)hydrazinylidene]methyl]-N,N-dipropyl-6-(2-pyridin-2-ylethoxy)pyridin-4-amine;ethane
CID 143340929
6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine
CID 143533368
2-[2-(methylamino)ethoxy]-4-N-[(3-methylphenyl)methylideneamino]pyrimidine-4,6-diamine
CID 66682212

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane?
The IUPAC name of 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane (CID 143340877) is 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane.
What is the SMILES notation for 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane?
The canonical SMILES for 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane is CC.CC/C=C(/N/N=C/c1cc(N(CCC)CCC)nc(OCCNC)n1)SC(C)CC.
What is the InChIKey of 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane?
The InChIKey is LDRMXHMQYDKNNE-KAVDRHFZSA-N. The full InChI is InChI=1S/C22H40N6OS.C2H6/c1-7-11-21(30-18(5)10-4)27-24-17-19-16-20(28(13-8-2)14-9-3)26-22(25-19)29-15-12-23-6;1-2/h11,16-18,23,27H,7-10,12-15H2,1-6H3;1-2H3/b21-11-,24-17+;.
What are the key properties of 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane?
6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane has a molecular weight of 466.74 g/mol, XLogP of 5.43, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane is sourced from PubChem (CID 143340877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).