4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile

C18H21FN4OS — CID 155806374

IUPAC4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
SMILESCC(C)CCSc1nc(NCCO)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN4OS/c1-12(2)7-10-25-18-22-16(13-3-5-14(19)6-4-13)15(11-20)17(23-18)21-8-9-24/h3-6,12,24H,7-10H2,1-2H3,(H,21,22,23)
InChIKeyUTEGHLWNLNAZAN-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.70
Rot. Bonds8

About 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile

4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 155806374) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID155806374
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile
SMILESCC(C)CCSc1nc(NCCO)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN4OS/c1-12(2)7-10-25-18-22-16(13-3-5-14(19)6-4-13)15(11-20)17(23-18)21-8-9-24/h3-6,12,24H,7-10H2,1-2H3,(H,21,22,23)
InChIKeyUTEGHLWNLNAZAN-UHFFFAOYSA-N
XLogP3.70
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.70
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-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile (CID 155806374) is 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile is CC(C)CCSc1nc(NCCO)c(C#N)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is UTEGHLWNLNAZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-12(2)7-10-25-18-22-16(13-3-5-14(19)6-4-13)15(11-20)17(23-18)21-8-9-24/h3-6,12,24H,7-10H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-6-(2-hydroxyethylamino)-2-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 3.70, 8 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-(3-methylbutylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155806374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).