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

C11H15F3N4O2S — CID 114564846

IUPAC4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-15-10-17-8(11(12,13)14)4-9(18-10)16-5-7-2-3-21(19,20)6-7/h4,7H,2-3,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyHCNDWIKLVYBZKN-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.38
Rot. Bonds4

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

4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114564846) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114564846
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-15-10-17-8(11(12,13)14)4-9(18-10)16-5-7-2-3-21(19,20)6-7/h4,7H,2-3,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyHCNDWIKLVYBZKN-UHFFFAOYSA-N
XLogP1.38
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114564846) is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(NCC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is HCNDWIKLVYBZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-15-10-17-8(11(12,13)14)4-9(18-10)16-5-7-2-3-21(19,20)6-7/h4,7H,2-3,5-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 324.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114564846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).