4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide

C18H21F3N4O2S — CID 78861515

IUPAC4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C18H21F3N4O2S/c1-10(2)14-24-11(3)13(17(25-14)28-4)15(26)23-8-12-6-5-7-22-16(12)27-9-18(19,20)21/h5-7,10H,8-9H2,1-4H3,(H,23,26)
InChIKeyOQGMIUWLFLMAPC-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.90
Rot. Bonds7

About 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide

4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide (PubChem CID 78861515) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
PubChem CID78861515
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C18H21F3N4O2S/c1-10(2)14-24-11(3)13(17(25-14)28-4)15(26)23-8-12-6-5-7-22-16(12)27-9-18(19,20)21/h5-7,10H,8-9H2,1-4H3,(H,23,26)
InChIKeyOQGMIUWLFLMAPC-UHFFFAOYSA-N
XLogP3.90
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide (CID 78861515) is 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)NCc1cccnc1OCC(F)(F)F.
What is the InChIKey of 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is OQGMIUWLFLMAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-10(2)14-24-11(3)13(17(25-14)28-4)15(26)23-8-12-6-5-7-22-16(12)27-9-18(19,20)21/h5-7,10H,8-9H2,1-4H3,(H,23,26).
What are the key properties of 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 414.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 78861515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).