5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide

C17H19ClN4O2S — CID 51065466

IUPAC5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCCC(=O)Nc2cccc(C)c2C)n1
InChIInChI=1S/C17H19ClN4O2S/c1-10-5-4-6-13(11(10)2)21-14(23)7-8-19-16(24)15-12(18)9-20-17(22-15)25-3/h4-6,9H,7-8H2,1-3H3,(H,19,24)(H,21,23)
InChIKeyCJKSIUXUZPKSTH-UHFFFAOYSA-N
MW378.89 g/mol
LogP3.23
Rot. Bonds6

About 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 51065466) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID51065466
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Name5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCCC(=O)Nc2cccc(C)c2C)n1
InChIInChI=1S/C17H19ClN4O2S/c1-10-5-4-6-13(11(10)2)21-14(23)7-8-19-16(24)15-12(18)9-20-17(22-15)25-3/h4-6,9H,7-8H2,1-3H3,(H,19,24)(H,21,23)
InChIKeyCJKSIUXUZPKSTH-UHFFFAOYSA-N
XLogP3.23
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 52904460
5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899
N-(3-chloro-2-methylphenyl)-3-(2,3-dimethylanilino)propanamide
CID 109036028
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
4-tert-butyl-N-[3-(2,3-dimethylanilino)-3-oxopropyl]benzamide
CID 7946952
2-chloro-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]benzamide
CID 7915102
5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 47058449
5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide
CID 24678152
3,4,5-trichloro-N-(2,3-dimethylphenyl)pyridine-2-carboxamide
CID 8714296
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N-[2-(cyclopropylcarbamoyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 43052974
5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 33293882

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 51065466) is 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCCC(=O)Nc2cccc(C)c2C)n1.
What is the InChIKey of 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is CJKSIUXUZPKSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c1-10-5-4-6-13(11(10)2)21-14(23)7-8-19-16(24)15-12(18)9-20-17(22-15)25-3/h4-6,9H,7-8H2,1-3H3,(H,19,24)(H,21,23).
What are the key properties of 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 378.89 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 51065466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).