2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide

C11H14F3N3O2S — CID 103755852

IUPAC2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide
SMILESCSc1nc(C)nc(C)c1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2S/c1-5-8(10(20-3)17-6(2)16-5)9(19)15-4-7(18)11(12,13)14/h7,18H,4H2,1-3H3,(H,15,19)
InChIKeyBCUDQFYHLZISTB-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.47
Rot. Bonds4

About 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide

2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide (PubChem CID 103755852) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide
PubChem CID103755852
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide
SMILESCSc1nc(C)nc(C)c1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2S/c1-5-8(10(20-3)17-6(2)16-5)9(19)15-4-7(18)11(12,13)14/h7,18H,4H2,1-3H3,(H,15,19)
InChIKeyBCUDQFYHLZISTB-UHFFFAOYSA-N
XLogP1.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide (CID 103755852) is 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide is CSc1nc(C)nc(C)c1C(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide?
The InChIKey is BCUDQFYHLZISTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-5-8(10(20-3)17-6(2)16-5)9(19)15-4-7(18)11(12,13)14/h7,18H,4H2,1-3H3,(H,15,19).
What are the key properties of 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide?
2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide has a molecular weight of 309.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 103755852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).