N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine

C26H37N5S — CID 142948279

IUPACN-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCc1c(CNCCCN(CC)CC)csc1-c1ccnc(Nc2cc(C)cc(C)c2)n1
InChIInChI=1S/C26H37N5S/c1-6-23-21(17-27-11-9-13-31(7-2)8-3)18-32-25(23)24-10-12-28-26(30-24)29-22-15-19(4)14-20(5)16-22/h10,12,14-16,18,27H,6-9,11,13,17H2,1-5H3,(H,28,29,30)
InChIKeyWIXUXCCCFMYZGA-UHFFFAOYSA-N
MW451.68 g/mol
LogP5.95
Rot. Bonds12

About N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine

N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 142948279) has the molecular formula C26H37N5S and a molecular weight of 451.68 g/mol. Its IUPAC name is N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID142948279
Molecular FormulaC26H37N5S
Molecular Weight451.68 g/mol
Exact Mass451.28
IUPAC NameN-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCc1c(CNCCCN(CC)CC)csc1-c1ccnc(Nc2cc(C)cc(C)c2)n1
InChIInChI=1S/C26H37N5S/c1-6-23-21(17-27-11-9-13-31(7-2)8-3)18-32-25(23)24-10-12-28-26(30-24)29-22-15-19(4)14-20(5)16-22/h10,12,14-16,18,27H,6-9,11,13,17H2,1-5H3,(H,28,29,30)
InChIKeyWIXUXCCCFMYZGA-UHFFFAOYSA-N
XLogP5.95
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 142948279) is N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine is CCc1c(CNCCCN(CC)CC)csc1-c1ccnc(Nc2cc(C)cc(C)c2)n1.
What is the InChIKey of N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is WIXUXCCCFMYZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5S/c1-6-23-21(17-27-11-9-13-31(7-2)8-3)18-32-25(23)24-10-12-28-26(30-24)29-22-15-19(4)14-20(5)16-22/h10,12,14-16,18,27H,6-9,11,13,17H2,1-5H3,(H,28,29,30).
What are the key properties of N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 451.68 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-ethylthiophen-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 142948279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).