N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine

C11H14F3N3O3S — CID 154783261

IUPACN-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cc(C(F)(F)F)nc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H14F3N3O3S/c1-20-9-6-8(11(12,13)14)16-10(17-9)15-7-2-4-21(18,19)5-3-7/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyDUTDWACLCSSVJZ-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.49
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine

N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 154783261) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID154783261
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC NameN-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cc(C(F)(F)F)nc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H14F3N3O3S/c1-20-9-6-8(11(12,13)14)16-10(17-9)15-7-2-4-21(18,19)5-3-7/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyDUTDWACLCSSVJZ-UHFFFAOYSA-N
XLogP1.49
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothian-4-yl)-4,6-dimethoxypyrimidin-2-amine
CID 115354965
N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 64584316
N-(1,1-dioxothian-4-yl)-4,6-dimethylpyrimidin-2-amine
CID 43615421
4-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563890
N-cyclooctyl-4,6-dimethoxypyrimidin-2-amine
CID 115354929
N-(azetidin-3-yl)-4-tert-butyl-6-methoxypyrimidin-2-amine
CID 118552350
2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80789130
4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563891
N-cyclopentyl-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 4603788
N-cyclopentyl-4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 44821356
4-N-cyclopropyl-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563830
N-(1,1-dioxothian-4-yl)-6-methyl-4-(trifluoromethyl)pyridazin-3-amine
CID 167956956

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine (CID 154783261) is N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine is COc1cc(C(F)(F)F)nc(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DUTDWACLCSSVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-20-9-6-8(11(12,13)14)16-10(17-9)15-7-2-4-21(18,19)5-3-7/h6-7H,2-5H2,1H3,(H,15,16,17).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine?
N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 325.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 154783261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).