N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

C21H25F2N5O2S — CID 178080971

IUPACN-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILES[H]N=S(C)(/C=C/C(NC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1)C1CC1)=NC
InChIInChI=1S/C21H25F2N5O2S/c1-21(22,23)20-26-13-16(19(28-20)30-15-7-5-4-6-8-15)18(29)27-17(14-9-10-14)11-12-31(3,24)25-2/h4-8,11-14,17,24H,9-10H2,1-3H3,(H,27,29)/b12-11+
InChIKeyVCDJGRHFLDDHNP-VAWYXSNFSA-N
MW449.53 g/mol
LogP4.76
Rot. Bonds8

About N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (PubChem CID 178080971) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
PubChem CID178080971
Molecular FormulaC21H25F2N5O2S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC NameN-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILES[H]N=S(C)(/C=C/C(NC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1)C1CC1)=NC
InChIInChI=1S/C21H25F2N5O2S/c1-21(22,23)20-26-13-16(19(28-20)30-15-7-5-4-6-8-15)18(29)27-17(14-9-10-14)11-12-31(3,24)25-2/h4-8,11-14,17,24H,9-10H2,1-3H3,(H,27,29)/b12-11+
InChIKeyVCDJGRHFLDDHNP-VAWYXSNFSA-N
XLogP4.76
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 174202767
N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 176965536
2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 174196378
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide
CID 170718383
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
2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718097
N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 171365646
N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 170718185
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide
CID 170718122
N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide
CID 174204006
N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-2-cyclopropyloxy-4-phenoxypyrimidine-5-carboxamide
CID 174203666
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide
CID 170718171

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (CID 178080971) is N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is [H]N=S(C)(/C=C/C(NC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1)C1CC1)=NC.
What is the InChIKey of N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is VCDJGRHFLDDHNP-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-21(22,23)20-26-13-16(19(28-20)30-15-7-5-4-6-8-15)18(29)27-17(14-9-10-14)11-12-31(3,24)25-2/h4-8,11-14,17,24H,9-10H2,1-3H3,(H,27,29)/b12-11+.
What are the key properties of N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 178080971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).