4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile

C17H19FN4OS — CID 155805662

IUPAC4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(NCCO)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H19FN4OS/c1-11(2)10-24-17-21-15(12-3-5-13(18)6-4-12)14(9-19)16(22-17)20-7-8-23/h3-6,11,23H,7-8,10H2,1-2H3,(H,20,21,22)
InChIKeyUBYAZSRZOKQXMH-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.31
Rot. Bonds7

About 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile

4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 155805662) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID155805662
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(NCCO)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H19FN4OS/c1-11(2)10-24-17-21-15(12-3-5-13(18)6-4-12)14(9-19)16(22-17)20-7-8-23/h3-6,11,23H,7-8,10H2,1-2H3,(H,20,21,22)
InChIKeyUBYAZSRZOKQXMH-UHFFFAOYSA-N
XLogP3.31
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile (CID 155805662) is 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile is CC(C)CSc1nc(NCCO)c(C#N)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is UBYAZSRZOKQXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4OS/c1-11(2)10-24-17-21-15(12-3-5-13(18)6-4-12)14(9-19)16(22-17)20-7-8-23/h3-6,11,23H,7-8,10H2,1-2H3,(H,20,21,22).
What are the key properties of 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155805662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).