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

C15H15F3N4O2S — CID 112896012

IUPAC2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)C1
InChIInChI=1S/C15H15F3N4O2S/c16-15(17,18)11-3-1-2-4-12(11)21-13-5-7-19-14(22-13)20-10-6-8-25(23,24)9-10/h1-5,7,10H,6,8-9H2,(H2,19,20,21,22)
InChIKeyPYFZOCYKWIEBQG-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.84
Rot. Bonds4

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

2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112896012) has the molecular formula C15H15F3N4O2S and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID112896012
Molecular FormulaC15H15F3N4O2S
Molecular Weight372.37 g/mol
Exact Mass372.09
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)C1
InChIInChI=1S/C15H15F3N4O2S/c16-15(17,18)11-3-1-2-4-12(11)21-13-5-7-19-14(22-13)20-10-6-8-25(23,24)9-10/h1-5,7,10H,6,8-9H2,(H2,19,20,21,22)
InChIKeyPYFZOCYKWIEBQG-UHFFFAOYSA-N
XLogP2.84
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112896017
4-N-(1,1-dioxothiolan-3-yl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112895930
N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309152
N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 64584316
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895932
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112896000
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112921824
4-N-(1,1-dioxothiolan-3-yl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893300
2-N-(4-chlorophenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112903814
2-N-(pyridin-2-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112893358

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 112896012) is 2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is O=S1(=O)CCC(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)C1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is PYFZOCYKWIEBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2S/c16-15(17,18)11-3-1-2-4-12(11)21-13-5-7-19-14(22-13)20-10-6-8-25(23,24)9-10/h1-5,7,10H,6,8-9H2,(H2,19,20,21,22).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 372.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112896012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).