N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C15H22F3N3O2S — CID 136797605

IUPACN-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)CCCC(C)NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C15H22F3N3O2S/c1-9(2)5-4-6-10(3)19-13(23)8-24-14-20-11(15(16,17)18)7-12(22)21-14/h7,9-10H,4-6,8H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyDFNILVSHFISMFS-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.21
Rot. Bonds8

About N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136797605) has the molecular formula C15H22F3N3O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136797605
Molecular FormulaC15H22F3N3O2S
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC NameN-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)CCCC(C)NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C15H22F3N3O2S/c1-9(2)5-4-6-10(3)19-13(23)8-24-14-20-11(15(16,17)18)7-12(22)21-14/h7,9-10H,4-6,8H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyDFNILVSHFISMFS-UHFFFAOYSA-N
XLogP3.21
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136797605) is N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is CC(C)CCCC(C)NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DFNILVSHFISMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2S/c1-9(2)5-4-6-10(3)19-13(23)8-24-14-20-11(15(16,17)18)7-12(22)21-14/h7,9-10H,4-6,8H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 365.42 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136797605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).