5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide

C18H21ClN4O3S — CID 51065633

IUPAC5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)NCCCC(=O)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C18H21ClN4O3S/c1-3-27-18-21-11-14(19)16(23-18)17(25)20-10-4-5-15(24)22-12-6-8-13(26-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,20,25)(H,22,24)
InChIKeyWWAFGATYMTUVBH-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.40
Rot. Bonds9

About 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide

5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide (PubChem CID 51065633) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide
PubChem CID51065633
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)NCCCC(=O)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C18H21ClN4O3S/c1-3-27-18-21-11-14(19)16(23-18)17(25)20-10-4-5-15(24)22-12-6-8-13(26-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,20,25)(H,22,24)
InChIKeyWWAFGATYMTUVBH-UHFFFAOYSA-N
XLogP3.40
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065723
5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 51065638
5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide
CID 45132892
5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 52904460
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
5-chloro-2-ethylsulfonyl-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 2988172
5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 47058449
S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56579773
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497
N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide
CID 86896456
N-[3-(4-ethoxyanilino)-3-oxopropyl]-4-methoxybenzamide
CID 46755855
N-(4-chlorophenyl)-3-(4-methoxyanilino)propanamide
CID 109038116

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide (CID 51065633) is 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide is CCSc1ncc(Cl)c(C(=O)NCCCC(=O)Nc2ccc(OC)cc2)n1.
What is the InChIKey of 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide?
The InChIKey is WWAFGATYMTUVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-3-27-18-21-11-14(19)16(23-18)17(25)20-10-4-5-15(24)22-12-6-8-13(26-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,20,25)(H,22,24).
What are the key properties of 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide?
5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 51065633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).