5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide

C17H20ClN3O2S — CID 47058449

IUPAC5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCCCCOc2ccc(C)cc2)n1
InChIInChI=1S/C17H20ClN3O2S/c1-12-5-7-13(8-6-12)23-10-4-3-9-19-16(22)15-14(18)11-20-17(21-15)24-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22)
InChIKeyCKTHUGSFEPTUQG-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.75
Rot. Bonds8

About 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 47058449) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID47058449
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCCCCOc2ccc(C)cc2)n1
InChIInChI=1S/C17H20ClN3O2S/c1-12-5-7-13(8-6-12)23-10-4-3-9-19-16(22)15-14(18)11-20-17(21-15)24-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22)
InChIKeyCKTHUGSFEPTUQG-UHFFFAOYSA-N
XLogP3.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.75
H-Bond Donors ≤ 51
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-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide
CID 24678152
5-chloro-N-[(2,4-dimethylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46590925
5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 52904460
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N'-(2,4-dimethylbenzoyl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43036852
2-(4-chloro-3-pyridinyl)-N-[3-(4-methylphenoxy)propyl]acetamide
CID 167881997
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421
5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065466
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103899838
5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide
CID 51065633

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 47058449) is 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCCCCOc2ccc(C)cc2)n1.
What is the InChIKey of 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is CKTHUGSFEPTUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-12-5-7-13(8-6-12)23-10-4-3-9-19-16(22)15-14(18)11-20-17(21-15)24-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22).
What are the key properties of 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 365.89 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 47058449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).