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

C11H15F3N4O2S — CID 106770460

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NC2CCS(=O)(=O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-2-15-8-5-9(18-10(17-8)11(12,13)14)16-7-3-4-21(19,20)6-7/h5,7H,2-4,6H2,1H3,(H2,15,16,17,18)
InChIKeySJMYEFFITBOOCH-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.53
Rot. Bonds4

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

4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106770460) 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)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106770460
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NC2CCS(=O)(=O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-2-15-8-5-9(18-10(17-8)11(12,13)14)16-7-3-4-21(19,20)6-7/h5,7H,2-4,6H2,1H3,(H2,15,16,17,18)
InChIKeySJMYEFFITBOOCH-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

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563891
4-[[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 106770397
2-cyclopropyl-4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80960820
4-N-(1,1-dioxothian-4-yl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934204
4-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563890
4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80784747
4-N-(2-cyclopropylethyl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772336
4-N-cyclobutyl-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771739
4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80789316
4-N-(dicyclopropylmethyl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771247
2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine
CID 80960819
6-N-ethyl-4-N-(2-methoxycyclopentyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771675

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106770460) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is CCNc1cc(NC2CCS(=O)(=O)C2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is SJMYEFFITBOOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-2-15-8-5-9(18-10(17-8)11(12,13)14)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)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-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)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106770460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).