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

C18H21ClN4O2S — CID 52904460

IUPAC5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCCCC(=O)Nc2cccc(C)c2C)n1
InChIInChI=1S/C18H21ClN4O2S/c1-11-6-4-7-14(12(11)2)22-15(24)8-5-9-20-17(25)16-13(19)10-21-18(23-16)26-3/h4,6-7,10H,5,8-9H2,1-3H3,(H,20,25)(H,22,24)
InChIKeyYZZXWMWKXWPXHY-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.62
Rot. Bonds7

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

5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 52904460) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID52904460
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCCCC(=O)Nc2cccc(C)c2C)n1
InChIInChI=1S/C18H21ClN4O2S/c1-11-6-4-7-14(12(11)2)22-15(24)8-5-9-20-17(25)16-13(19)10-21-18(23-16)26-3/h4,6-7,10H,5,8-9H2,1-3H3,(H,20,25)(H,22,24)
InChIKeyYZZXWMWKXWPXHY-UHFFFAOYSA-N
XLogP3.62
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065466
5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide
CID 24678152
5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 47058449
5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899
5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide
CID 51065633
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065723
3,4,5-trichloro-N-(2,3-dimethylphenyl)pyridine-2-carboxamide
CID 8714296
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
N-(3-chloro-2-methylphenyl)-3-(2,3-dimethylanilino)propanamide
CID 109036028
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-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 52904460) is 5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCCCC(=O)Nc2cccc(C)c2C)n1.
What is the InChIKey of 5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is YZZXWMWKXWPXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-11-6-4-7-14(12(11)2)22-15(24)8-5-9-20-17(25)16-13(19)10-21-18(23-16)26-3/h4,6-7,10H,5,8-9H2,1-3H3,(H,20,25)(H,22,24).
What are the key properties of 5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 52904460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).