5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide

C18H23ClN4OS — CID 51935037

IUPAC5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCCc1ccc([C@H](CNC(=O)c2nc(SC)ncc2Cl)N(C)C)cc1
InChIInChI=1S/C18H23ClN4OS/c1-5-12-6-8-13(9-7-12)15(23(2)3)11-20-17(24)16-14(19)10-21-18(22-16)25-4/h6-10,15H,5,11H2,1-4H3,(H,20,24)/t15-/m0/s1
InChIKeyISAAILZIMDIJJK-HNNXBMFYSA-N
MW378.93 g/mol
LogP3.45
Rot. Bonds7

About 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 51935037) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID51935037
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC Name5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCCc1ccc([C@H](CNC(=O)c2nc(SC)ncc2Cl)N(C)C)cc1
InChIInChI=1S/C18H23ClN4OS/c1-5-12-6-8-13(9-7-12)15(23(2)3)11-20-17(24)16-14(19)10-21-18(22-16)25-4/h6-10,15H,5,11H2,1-4H3,(H,20,24)/t15-/m0/s1
InChIKeyISAAILZIMDIJJK-HNNXBMFYSA-N
XLogP3.45
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
2-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4,5-difluorobenzamide
CID 55370135
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218897
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methylpyrazine-2-carboxamide
CID 51922914
5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 103726319
2,4-dichloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-fluorobenzamide
CID 42919391
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 43045040
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 51864652
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 2980599
5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 35574949

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 51935037) is 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide is CCc1ccc([C@H](CNC(=O)c2nc(SC)ncc2Cl)N(C)C)cc1.
What is the InChIKey of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is ISAAILZIMDIJJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-5-12-6-8-13(9-7-12)15(23(2)3)11-20-17(24)16-14(19)10-21-18(22-16)25-4/h6-10,15H,5,11H2,1-4H3,(H,20,24)/t15-/m0/s1.
What are the key properties of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 378.93 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 51935037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).