4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

C25H32N4O2S — CID 46147278

IUPAC4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCN(CC)c1cc(C(C)(C)C)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)n1
InChIInChI=1S/C25H32N4O2S/c1-6-29(7-2)22-15-21(25(3,4)5)27-24(28-22)32-17-18-10-12-19(13-11-18)23(30)26-16-20-9-8-14-31-20/h8-15H,6-7,16-17H2,1-5H3,(H,26,30)
InChIKeyYHYJOGDHARJAID-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.44
Rot. Bonds9

About 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 46147278) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID46147278
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCN(CC)c1cc(C(C)(C)C)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)n1
InChIInChI=1S/C25H32N4O2S/c1-6-29(7-2)22-15-21(25(3,4)5)27-24(28-22)32-17-18-10-12-19(13-11-18)23(30)26-16-20-9-8-14-31-20/h8-15H,6-7,16-17H2,1-5H3,(H,26,30)
InChIKeyYHYJOGDHARJAID-UHFFFAOYSA-N
XLogP5.44
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 42826645
N-(furan-2-ylmethyl)-4-[[4-[methyl(propyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42827443
5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42824968
N-(furan-2-ylmethyl)-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 47061692
4-N-[4-(diethylamino)phenyl]-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109046633
4-N-tert-butyl-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 48845379
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 1300203
4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 2596785
4-(chloromethyl)-N-(furan-2-ylmethyl)benzamide
CID 43156226
4-ethyl-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 17395333
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 46147943
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827423

Frequently Asked Questions

What is the IUPAC name of 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 46147278) is 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is CCN(CC)c1cc(C(C)(C)C)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)n1.
What is the InChIKey of 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is YHYJOGDHARJAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-6-29(7-2)22-15-21(25(3,4)5)27-24(28-22)32-17-18-10-12-19(13-11-18)23(30)26-16-20-9-8-14-31-20/h8-15H,6-7,16-17H2,1-5H3,(H,26,30).
What are the key properties of 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 452.62 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 46147278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).