N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C12H16F3N3O2S — CID 107483457

IUPACN-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCSc1nc(C)nc(C)c1C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-7-9(10(21-3)17-8(2)16-7)11(20)18(4-5-19)6-12(13,14)15/h19H,4-6H2,1-3H3
InChIKeyZVOXSSBZFFAQIM-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.81
Rot. Bonds5

About N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 107483457) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID107483457
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC NameN-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCSc1nc(C)nc(C)c1C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-7-9(10(21-3)17-8(2)16-7)11(20)18(4-5-19)6-12(13,14)15/h19H,4-6H2,1-3H3
InChIKeyZVOXSSBZFFAQIM-UHFFFAOYSA-N
XLogP1.81
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 107483457) is N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is CSc1nc(C)nc(C)c1C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is ZVOXSSBZFFAQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-7-9(10(21-3)17-8(2)16-7)11(20)18(4-5-19)6-12(13,14)15/h19H,4-6H2,1-3H3.
What are the key properties of N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 323.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 107483457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).