N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C12H16F3N3OS — CID 4775789

IUPACN-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)n1
InChIInChI=1S/C12H16F3N3OS/c1-7(2)5-16-10(19)6-20-11-17-8(3)4-9(18-11)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,16,19)
InChIKeyFKOHNGPNYVBMDT-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.67
Rot. Bonds5

About N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 4775789) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID4775789
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC NameN-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)n1
InChIInChI=1S/C12H16F3N3OS/c1-7(2)5-16-10(19)6-20-11-17-8(3)4-9(18-11)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,16,19)
InChIKeyFKOHNGPNYVBMDT-UHFFFAOYSA-N
XLogP2.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 4775789) is N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is Cc1cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)n1.
What is the InChIKey of N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is FKOHNGPNYVBMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-7(2)5-16-10(19)6-20-11-17-8(3)4-9(18-11)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,16,19).
What are the key properties of N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 307.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4775789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).