cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide

C20H23F2N3O2S — CID 176965550

IUPACcyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
SMILESC1CC1.CS/C=C/CNC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1
InChIInChI=1S/C17H17F2N3O2S.C3H6/c1-17(18,19)16-21-11-13(14(23)20-9-6-10-25-2)15(22-16)24-12-7-4-3-5-8-12;1-2-3-1/h3-8,10-11H,9H2,1-2H3,(H,20,23);1-3H2/b10-6+;
InChIKeyLHDPFYAORYOOCF-AAGWESIMSA-N
MW407.49 g/mol
LogP5.16
Rot. Bonds7

About cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide

cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide (PubChem CID 176965550) has the molecular formula C20H23F2N3O2S and a molecular weight of 407.49 g/mol. Its IUPAC name is cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound Namecyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
PubChem CID176965550
Molecular FormulaC20H23F2N3O2S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Namecyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
SMILESC1CC1.CS/C=C/CNC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1
InChIInChI=1S/C17H17F2N3O2S.C3H6/c1-17(18,19)16-21-11-13(14(23)20-9-6-10-25-2)15(22-16)24-12-7-4-3-5-8-12;1-2-3-1/h3-8,10-11H,9H2,1-2H3,(H,20,23);1-3H2/b10-6+;
InChIKeyLHDPFYAORYOOCF-AAGWESIMSA-N
XLogP5.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoprop-2-enyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide;cyclopropane
CID 170718135
N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 176965536
N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 171365646
N-[(E)-1-cyclopropyl-3-(1-methylimino-4,5-dihydro-3H-1,2-thiazol-1-yl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 178080975
N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 170718185
2-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718296
N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 178080971
N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 174202767
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide
CID 170718383
2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718097
2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 174208561
2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 174196378

Frequently Asked Questions

What is the IUPAC name of cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide (CID 176965550) is cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide is C1CC1.CS/C=C/CNC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1.
What is the InChIKey of cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is LHDPFYAORYOOCF-AAGWESIMSA-N. The full InChI is InChI=1S/C17H17F2N3O2S.C3H6/c1-17(18,19)16-21-11-13(14(23)20-9-6-10-25-2)15(22-16)24-12-7-4-3-5-8-12;1-2-3-1/h3-8,10-11H,9H2,1-2H3,(H,20,23);1-3H2/b10-6+;.
What are the key properties of cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;2-(1,1-difluoroethyl)-N-[(E)-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 176965550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).