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

C11H15F3N4O2S — CID 114563891

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-2-15-10-17-8(11(12,13)14)5-9(18-10)16-7-3-4-21(19,20)6-7/h5,7H,2-4,6H2,1H3,(H2,15,16,17,18)
InChIKeyIAEWHWVOSIOAEK-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.53
Rot. Bonds4

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

4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114563891) 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)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114563891
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-2-15-10-17-8(11(12,13)14)5-9(18-10)16-7-3-4-21(19,20)6-7/h5,7H,2-4,6H2,1H3,(H2,15,16,17,18)
InChIKeyIAEWHWVOSIOAEK-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-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

Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563890
4-N-cyclopentyl-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563838
4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770460
5-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one
CID 114565081
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564846
2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 114564872
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
4-N-cyclopropyl-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563830
4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80786050
4-N-(oxan-4-yl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564199
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324303

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114563891) is 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is IAEWHWVOSIOAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-2-15-10-17-8(11(12,13)14)5-9(18-10)16-7-3-4-21(19,20)6-7/h5,7H,2-4,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 324.33 g/mol, XLogP of 1.53, 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)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114563891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).