6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine

C9H9ClF3N3O2S — CID 106767098

IUPAC6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C9H9ClF3N3O2S/c10-6-3-7(16-8(15-6)9(11,12)13)14-5-1-2-19(17,18)4-5/h3,5H,1-2,4H2,(H,14,15,16)
InChIKeyGJCHVJNSVSKPIS-UHFFFAOYSA-N
MW315.70 g/mol
LogP1.75
Rot. Bonds2

About 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine

6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106767098) has the molecular formula C9H9ClF3N3O2S and a molecular weight of 315.70 g/mol. Its IUPAC name is 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106767098
Molecular FormulaC9H9ClF3N3O2S
Molecular Weight315.70 g/mol
Exact Mass315.01
IUPAC Name6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C9H9ClF3N3O2S/c10-6-3-7(16-8(15-6)9(11,12)13)14-5-1-2-19(17,18)4-5/h3,5H,1-2,4H2,(H,14,15,16)
InChIKeyGJCHVJNSVSKPIS-UHFFFAOYSA-N
XLogP1.75
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.70
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-dichloro-N-(1,1-dioxothiolan-3-yl)pyrimidin-2-amine
CID 178295885
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 178300085
6-chloro-N-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 176387382
6-chloro-N-methyl-N-(thiomorpholin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 176387430
4-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-1,4-thiazepane 1,1-dioxide
CID 105563056
6-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 105565202
4-N-(2-ethylsulfonylethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 105788977
6-N-ethyl-4-N-(2-ethylsulfonylethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 105789020
4-N-(2-ethylsulfonylethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 105789134
6-chloro-N-(2-ethylsulfanylcyclopentyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 105864460
6-chloro-N-(3-methylsulfanylcyclohexyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 105879311
6-chloro-N-(2-methylsulfanylcyclohexyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 105879506

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 106767098) is 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine is O=S1(=O)CCC(Nc2cc(Cl)nc(C(F)(F)F)n2)C1.
What is the InChIKey of 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is GJCHVJNSVSKPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O2S/c10-6-3-7(16-8(15-6)9(11,12)13)14-5-1-2-19(17,18)4-5/h3,5H,1-2,4H2,(H,14,15,16).
What are the key properties of 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 315.70 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106767098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).