6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine

C11H15F3N4O2S — CID 106771551

IUPAC6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCNc1cc(NC2(C)CCS(=O)(=O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-10(3-4-21(19,20)6-10)18-8-5-7(15-2)16-9(17-8)11(12,13)14/h5H,3-4,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyCTWWMADVBSGQAM-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.53
Rot. Bonds3

About 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine

6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106771551) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106771551
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Name6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCNc1cc(NC2(C)CCS(=O)(=O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-10(3-4-21(19,20)6-10)18-8-5-7(15-2)16-9(17-8)11(12,13)14/h5H,3-4,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyCTWWMADVBSGQAM-UHFFFAOYSA-N
XLogP1.53
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106771551) is 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine is CNc1cc(NC2(C)CCS(=O)(=O)C2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is CTWWMADVBSGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-10(3-4-21(19,20)6-10)18-8-5-7(15-2)16-9(17-8)11(12,13)14/h5H,3-4,6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 324.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106771551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).