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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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).