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

C10H12F3N3O2S — CID 64584316

IUPACN-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S1(=O)CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-1-4-14-9(16-8)15-7-2-5-19(17,18)6-3-7/h1,4,7H,2-3,5-6H2,(H,14,15,16)
InChIKeyIBPHNRBZDYGRHN-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.48
Rot. Bonds2

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

N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 64584316) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID64584316
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC NameN-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S1(=O)CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-1-4-14-9(16-8)15-7-2-5-19(17,18)6-3-7/h1,4,7H,2-3,5-6H2,(H,14,15,16)
InChIKeyIBPHNRBZDYGRHN-UHFFFAOYSA-N
XLogP1.48
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 104576530
4-N-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 18460887
methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 115616833
N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 84583285
4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine
CID 75414193
4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one
CID 103952529
N-(1,1-dioxothian-4-yl)-4-methoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 154783261
N-[1-(oxolan-3-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133381110
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 89480837
N-(1-cyclopentylpyrrolidin-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133292243
methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate
CID 133385767
2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112896012

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 64584316) is N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine is O=S1(=O)CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IBPHNRBZDYGRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c11-10(12,13)8-1-4-14-9(16-8)15-7-2-5-19(17,18)6-3-7/h1,4,7H,2-3,5-6H2,(H,14,15,16).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 295.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 64584316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).