N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

C10H12F3N3O2S — CID 47157060

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S1(=O)CCC(CNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-1-3-14-9(16-8)15-5-7-2-4-19(17,18)6-7/h1,3,7H,2,4-6H2,(H,14,15,16)
InChIKeyLDQZMTZAWZCOCK-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.34
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 47157060) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID47157060
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S1(=O)CCC(CNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-1-3-14-9(16-8)15-5-7-2-4-19(17,18)6-7/h1,3,7H,2,4-6H2,(H,14,15,16)
InChIKeyLDQZMTZAWZCOCK-UHFFFAOYSA-N
XLogP1.34
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 47157060) is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine is O=S1(=O)CCC(CNc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LDQZMTZAWZCOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c11-10(12,13)8-1-3-14-9(16-8)15-5-7-2-4-19(17,18)6-7/h1,3,7H,2,4-6H2,(H,14,15,16).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 295.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 47157060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).