5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide

C17H20ClN3O2S — CID 24678152

IUPAC5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCCCOC(C)c2ccccc2)n1
InChIInChI=1S/C17H20ClN3O2S/c1-12(13-7-4-3-5-8-13)23-10-6-9-19-16(22)15-14(18)11-20-17(21-15)24-2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,19,22)
InChIKeyQCPHXFDPVINKDN-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.75
Rot. Bonds8

About 5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide

5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide (PubChem CID 24678152) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide
PubChem CID24678152
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCCCOC(C)c2ccccc2)n1
InChIInChI=1S/C17H20ClN3O2S/c1-12(13-7-4-3-5-8-13)23-10-6-9-19-16(22)15-14(18)11-20-17(21-15)24-2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,19,22)
InChIKeyQCPHXFDPVINKDN-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-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 47058449
2,3-dichloro-N-[3-(1-phenylethoxy)propyl]benzamide
CID 75866116
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 46552530
5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 52904460
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide
CID 46632667
4-methoxy-N-[3-(1-phenylethoxy)propyl]benzamide
CID 42942710
2-iodo-N-[3-(1-phenylethoxy)propyl]benzamide
CID 55483787
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid
CID 81076878
4-(aminomethyl)-N-[3-(1-phenylethoxy)propyl]benzamide
CID 119273569
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide (CID 24678152) is 5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCCCOC(C)c2ccccc2)n1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide?
The InChIKey is QCPHXFDPVINKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-12(13-7-4-3-5-8-13)23-10-6-9-19-16(22)15-14(18)11-20-17(21-15)24-2/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,19,22).
What are the key properties of 5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide?
5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-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-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 24678152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).