N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C17H21F3N4O2S — CID 155541857

IUPACN-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCCN(C)c1cc(C(F)(F)F)nc(SCCC(=O)NCc2ccco2)n1
InChIInChI=1S/C17H21F3N4O2S/c1-3-7-24(2)14-10-13(17(18,19)20)22-16(23-14)27-9-6-15(25)21-11-12-5-4-8-26-12/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,21,25)
InChIKeyLZHSWRWIMQRTOP-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.73
Rot. Bonds9

About N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 155541857) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID155541857
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC NameN-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCCN(C)c1cc(C(F)(F)F)nc(SCCC(=O)NCc2ccco2)n1
InChIInChI=1S/C17H21F3N4O2S/c1-3-7-24(2)14-10-13(17(18,19)20)22-16(23-14)27-9-6-15(25)21-11-12-5-4-8-26-12/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,21,25)
InChIKeyLZHSWRWIMQRTOP-UHFFFAOYSA-N
XLogP3.73
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-diaminopyrimidin-2-ylthio)-N-(2-furylmethyl)acetamide
CID 2148140
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-furylmethyl)acetamide
CID 588017
Acetamide, 2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-(2-furanylmethyl)-
CID 2302362
N-(2-furylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanamide
CID 653926
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 645160
2-(5-Furan-2-yl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(6-methyl-pyridin-2-yl)-acetamide
CID 646667
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 648741
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-propionamide
CID 649170
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(4-methoxy-phenyl)-ethyl]-propionamide
CID 653761
N-Furan-2-ylmethyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 653985
2-[4-(4-Fluoro-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 1146170
2-{[4-(2-furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 1152537

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 155541857) is N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CCCN(C)c1cc(C(F)(F)F)nc(SCCC(=O)NCc2ccco2)n1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is LZHSWRWIMQRTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-3-7-24(2)14-10-13(17(18,19)20)22-16(23-14)27-9-6-15(25)21-11-12-5-4-8-26-12/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,21,25).
What are the key properties of N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 402.44 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 155541857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).