N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C19H16F3N3O2S — CID 2945113

IUPACN-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccco1
InChIInChI=1S/C19H16F3N3O2S/c1-12(17(26)23-11-14-8-5-9-27-14)28-18-24-15(13-6-3-2-4-7-13)10-16(25-18)19(20,21)22/h2-10,12H,11H2,1H3,(H,23,26)
InChIKeyONRVNVUBLCUDQB-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.55
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 2945113) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID2945113
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC NameN-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccco1
InChIInChI=1S/C19H16F3N3O2S/c1-12(17(26)23-11-14-8-5-9-27-14)28-18-24-15(13-6-3-2-4-7-13)10-16(25-18)19(20,21)22/h2-10,12H,11H2,1H3,(H,23,26)
InChIKeyONRVNVUBLCUDQB-UHFFFAOYSA-N
XLogP4.55
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 2945113) is N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is ONRVNVUBLCUDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-12(17(26)23-11-14-8-5-9-27-14)28-18-24-15(13-6-3-2-4-7-13)10-16(25-18)19(20,21)22/h2-10,12H,11H2,1H3,(H,23,26).
What are the key properties of N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 407.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2945113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).