N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide

C21H26N4OS — CID 55593027

IUPACN-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCc1c(C)nc(SC)nc1C)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C21H26N4OS/c1-6-25(16(4)18-9-7-17(13-22)8-10-18)20(26)12-11-19-14(2)23-21(27-5)24-15(19)3/h7-10,16H,6,11-12H2,1-5H3
InChIKeyOSRNOCVMMQQAFF-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.23
Rot. Bonds7

About N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide

N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide (PubChem CID 55593027) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
PubChem CID55593027
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCc1c(C)nc(SC)nc1C)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C21H26N4OS/c1-6-25(16(4)18-9-7-17(13-22)8-10-18)20(26)12-11-19-14(2)23-21(27-5)24-15(19)3/h7-10,16H,6,11-12H2,1-5H3
InChIKeyOSRNOCVMMQQAFF-UHFFFAOYSA-N
XLogP4.23
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-cyanophenyl)ethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-ethylpropanamide
CID 55592102
3-(4-chlorophenyl)sulfanyl-N-[1-(4-cyanophenyl)ethyl]-N-ethylpropanamide
CID 55593022
N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide
CID 60599963
4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide
CID 55593120
2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide
CID 55592511
N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 75807703
2-(benzotriazol-1-yl)-N-[1-(4-cyanophenyl)ethyl]-N-ethylacetamide
CID 42953959
N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 55632002
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 9155923
N-[(1S)-1-(4-cyanophenyl)ethyl]-N-ethyl-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976762
N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 25493197
3-chloro-N-ethyl-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 54875564

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide?
The IUPAC name of N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide (CID 55593027) is N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide?
The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide is CCN(C(=O)CCc1c(C)nc(SC)nc1C)C(C)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide?
The InChIKey is OSRNOCVMMQQAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-6-25(16(4)18-9-7-17(13-22)8-10-18)20(26)12-11-19-14(2)23-21(27-5)24-15(19)3/h7-10,16H,6,11-12H2,1-5H3.
What are the key properties of N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide?
N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide has a molecular weight of 382.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide is sourced from PubChem (CID 55593027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).