4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile

C16H15ClN4OS — CID 20995302

IUPAC4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCOCC2)n1
InChIInChI=1S/C16H15ClN4OS/c1-23-16-19-14(11-2-4-12(17)5-3-11)13(10-18)15(20-16)21-6-8-22-9-7-21/h2-5H,6-9H2,1H3
InChIKeyXDBGRYHIBDQZAX-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.23
Rot. Bonds3

About 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 20995302) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID20995302
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCOCC2)n1
InChIInChI=1S/C16H15ClN4OS/c1-23-16-19-14(11-2-4-12(17)5-3-11)13(10-18)15(20-16)21-6-8-22-9-7-21/h2-5H,6-9H2,1H3
InChIKeyXDBGRYHIBDQZAX-UHFFFAOYSA-N
XLogP3.23
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Chlorophenyl)-6-(dimethylamino)-2-phenyl-5-pyrimidinecarbonitrile
CID 1480433
4-(4-Morpholinyl)-2,6-diphenyl-5-pyrimidinecarbonitrile
CID 1480495
4-Morpholino-2-(oxiran-2-ylmethylsulfanyl)-6-phenyl-pyrimidine-5-carbonitrile
CID 45029198
5-Aminomethyl-6-(2,4-dichloro-phenyl)-2-morpholin-4-yl-pyrimidin-4-ylamine
CID 10308993
4-[2-(2,6-Dichloro-benzylsulfanyl)-6-methyl-pyrimidin-4-yl]-morpholine
CID 1136274
4-[2-[(2,4-Dichlorophenyl)methylthio]-6-methyl-4-pyrimidinyl]morpholine
CID 1484540
2-Amino-4-(4-chlorophenyl)-6-morpholinopyridine-3,5-dicarbonitrile
CID 24205401
4-{2-[(2,4-Dichlorobenzyl)sulfanyl]-6-[(methylsulfanyl)methyl]-4-pyrimidinyl}morpholine
CID 1475540
2-(2-Hydroxy-3-morpholino-propyl)sulfanyl-4-morpholino-6-phenyl-pyrimidine-5-carbonitrile
CID 45028927
2-Benzylsulfanyl-4-(4-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71524881
1-[2-Benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide
CID 71524884
2-Benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 71525017

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile (CID 20995302) is 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCOCC2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is XDBGRYHIBDQZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-23-16-19-14(11-2-4-12(17)5-3-11)13(10-18)15(20-16)21-6-8-22-9-7-21/h2-5H,6-9H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 346.84 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20995302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).