1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol

C21H35N5O2S — CID 143340701

IUPAC1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol
SMILESCCCN(CCC)c1cc(/C=N/NC2=CCC(CC)S2)nc(OCC(C)(C)O)n1
InChIInChI=1S/C21H35N5O2S/c1-6-11-26(12-7-2)18-13-16(23-20(24-18)28-15-21(4,5)27)14-22-25-19-10-9-17(8-3)29-19/h10,13-14,17,25,27H,6-9,11-12,15H2,1-5H3/b22-14+
InChIKeyOBPCGQGWWSIFOK-HYARGMPZSA-N
MW421.61 g/mol
LogP3.93
Rot. Bonds12

About 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol

1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol (PubChem CID 143340701) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol
PubChem CID143340701
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC Name1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol
SMILESCCCN(CCC)c1cc(/C=N/NC2=CCC(CC)S2)nc(OCC(C)(C)O)n1
InChIInChI=1S/C21H35N5O2S/c1-6-11-26(12-7-2)18-13-16(23-20(24-18)28-15-21(4,5)27)14-22-25-19-10-9-17(8-3)29-19/h10,13-14,17,25,27H,6-9,11-12,15H2,1-5H3/b22-14+
InChIKeyOBPCGQGWWSIFOK-HYARGMPZSA-N
XLogP3.93
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]-2-(2-piperidin-1-ylethoxy)-N,N-dipropylpyrimidin-4-amine
CID 89331918
6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine;ethane
CID 143340877
6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine
CID 143340878

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol (CID 143340701) is 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol is CCCN(CCC)c1cc(/C=N/NC2=CCC(CC)S2)nc(OCC(C)(C)O)n1.
What is the InChIKey of 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol?
The InChIKey is OBPCGQGWWSIFOK-HYARGMPZSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-6-11-26(12-7-2)18-13-16(23-20(24-18)28-15-21(4,5)27)14-22-25-19-10-9-17(8-3)29-19/h10,13-14,17,25,27H,6-9,11-12,15H2,1-5H3/b22-14+.
What are the key properties of 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol?
1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol has a molecular weight of 421.61 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dipropylamino)-6-[(E)-[(2-ethyl-2,3-dihydrothiophen-5-yl)hydrazinylidene]methyl]pyrimidin-2-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 143340701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).