4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

C16H18N4OS — CID 20997640

IUPAC4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2)c(C#N)c(N(C)CCO)n1
InChIInChI=1S/C16H18N4OS/c1-11-4-6-12(7-5-11)14-13(10-17)15(20(2)8-9-21)19-16(18-14)22-3/h4-7,21H,8-9H2,1-3H3
InChIKeyLDOGVAWIVSIUDU-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.47
Rot. Bonds5

About 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 20997640) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID20997640
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2)c(C#N)c(N(C)CCO)n1
InChIInChI=1S/C16H18N4OS/c1-11-4-6-12(7-5-11)14-13(10-17)15(20(2)8-9-21)19-16(18-14)22-3/h4-7,21H,8-9H2,1-3H3
InChIKeyLDOGVAWIVSIUDU-UHFFFAOYSA-N
XLogP2.47
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 20997640) is 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(-c2ccc(C)cc2)c(C#N)c(N(C)CCO)n1.
What is the InChIKey of 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is LDOGVAWIVSIUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-4-6-12(7-5-11)14-13(10-17)15(20(2)8-9-21)19-16(18-14)22-3/h4-7,21H,8-9H2,1-3H3.
What are the key properties of 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20997640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).