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

C19H21F3N4O4S — CID 4765082

IUPACN-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)C=Cc2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C19H21F3N4O4S/c1-18(2,3)13-11-14(19(20,21)22)25-17(24-13)31-10-4-9-23-15(27)7-5-12-6-8-16(30-12)26(28)29/h5-8,11H,4,9-10H2,1-3H3,(H,23,27)
InChIKeyHVNZEIOWMBFYMG-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.61
Rot. Bonds8

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

N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 4765082) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID4765082
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC NameN-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)C=Cc2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C19H21F3N4O4S/c1-18(2,3)13-11-14(19(20,21)22)25-17(24-13)31-10-4-9-23-15(27)7-5-12-6-8-16(30-12)26(28)29/h5-8,11H,4,9-10H2,1-3H3,(H,23,27)
InChIKeyHVNZEIOWMBFYMG-UHFFFAOYSA-N
XLogP4.61
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.61
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-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-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-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 4765082) is N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)C=Cc2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is HVNZEIOWMBFYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-18(2,3)13-11-14(19(20,21)22)25-17(24-13)31-10-4-9-23-15(27)7-5-12-6-8-16(30-12)26(28)29/h5-8,11H,4,9-10H2,1-3H3,(H,23,27).
What are the key properties of N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 458.46 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 4765082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).