N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

C18H19F3N4O4S — CID 3145567

IUPACN-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCC(C)(C)c1cc(C(F)(F)F)nc(SCCNC(=O)C=Cc2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C18H19F3N4O4S/c1-17(2,3)12-10-13(18(19,20)21)24-16(23-12)30-9-8-22-14(26)6-4-11-5-7-15(29-11)25(27)28/h4-7,10H,8-9H2,1-3H3,(H,22,26)
InChIKeyAGTCHYLPHQOLNO-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.22
Rot. Bonds7

About N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 3145567) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID3145567
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC NameN-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCC(C)(C)c1cc(C(F)(F)F)nc(SCCNC(=O)C=Cc2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C18H19F3N4O4S/c1-17(2,3)12-10-13(18(19,20)21)24-16(23-12)30-9-8-22-14(26)6-4-11-5-7-15(29-11)25(27)28/h4-7,10H,8-9H2,1-3H3,(H,22,26)
InChIKeyAGTCHYLPHQOLNO-UHFFFAOYSA-N
XLogP4.22
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide 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 N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 3145567) is N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is CC(C)(C)c1cc(C(F)(F)F)nc(SCCNC(=O)C=Cc2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is AGTCHYLPHQOLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c1-17(2,3)12-10-13(18(19,20)21)24-16(23-12)30-9-8-22-14(26)6-4-11-5-7-15(29-11)25(27)28/h4-7,10H,8-9H2,1-3H3,(H,22,26).
What are the key properties of N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 444.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 3145567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).