4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

C16H17ClN4O2S — CID 20997598

IUPAC4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N(CCO)CCO)n1
InChIInChI=1S/C16H17ClN4O2S/c1-24-16-19-14(11-2-4-12(17)5-3-11)13(10-18)15(20-16)21(6-8-22)7-9-23/h2-5,22-23H,6-9H2,1H3
InChIKeyWFERCNWLTHKLEM-UHFFFAOYSA-N
MW364.86 g/mol
LogP2.18
Rot. Bonds7

About 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 20997598) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID20997598
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N(CCO)CCO)n1
InChIInChI=1S/C16H17ClN4O2S/c1-24-16-19-14(11-2-4-12(17)5-3-11)13(10-18)15(20-16)21(6-8-22)7-9-23/h2-5,22-23H,6-9H2,1H3
InChIKeyWFERCNWLTHKLEM-UHFFFAOYSA-N
XLogP2.18
TPSA93.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997640
4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 20997677
4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
CID 20997604
4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 20997564
4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997571
4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
CID 7747033
4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
CID 2819208
4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667194
4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71473240
4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 14579964
ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate
CID 20997610
4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 20997598) is 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N(CCO)CCO)n1.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is WFERCNWLTHKLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c1-24-16-19-14(11-2-4-12(17)5-3-11)13(10-18)15(20-16)21(6-8-22)7-9-23/h2-5,22-23H,6-9H2,1H3.
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 364.86 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20997598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).