3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C24H25F2N3O4S — CID 24502956

IUPAC3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2=C(C)N(C3CC3)C(=S)NC2c2ccccc2OC(F)F)c1
InChIInChI=1S/C24H25F2N3O4S/c1-13-20(22(30)27-17-12-15(31-2)10-11-19(17)32-3)21(28-24(34)29(13)14-8-9-14)16-6-4-5-7-18(16)33-23(25)26/h4-7,10-12,14,21,23H,8-9H2,1-3H3,(H,27,30)(H,28,34)
InChIKeyHSYYWSRDOLJFSY-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.61
Rot. Bonds8

About 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 24502956) has the molecular formula C24H25F2N3O4S and a molecular weight of 489.54 g/mol. Its IUPAC name is 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID24502956
Molecular FormulaC24H25F2N3O4S
Molecular Weight489.54 g/mol
Exact Mass489.15
IUPAC Name3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2=C(C)N(C3CC3)C(=S)NC2c2ccccc2OC(F)F)c1
InChIInChI=1S/C24H25F2N3O4S/c1-13-20(22(30)27-17-12-15(31-2)10-11-19(17)32-3)21(28-24(34)29(13)14-8-9-14)16-6-4-5-7-18(16)33-23(25)26/h4-7,10-12,14,21,23H,8-9H2,1-3H3,(H,27,30)(H,28,34)
InChIKeyHSYYWSRDOLJFSY-UHFFFAOYSA-N
XLogP4.61
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502903
methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 24502925
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502929
3-cyclopropyl-N-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615431
(4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1322075
methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 24502442
2-methoxyethyl (6R)-3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651193
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520
2-methoxyethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449006
(6R)-3-cyclopropyl-6-(2-fluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42029526
methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087103
ethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2386551

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 24502956) is 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1ccc(OC)c(NC(=O)C2=C(C)N(C3CC3)C(=S)NC2c2ccccc2OC(F)F)c1.
What is the InChIKey of 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is HSYYWSRDOLJFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O4S/c1-13-20(22(30)27-17-12-15(31-2)10-11-19(17)32-3)21(28-24(34)29(13)14-8-9-14)16-6-4-5-7-18(16)33-23(25)26/h4-7,10-12,14,21,23H,8-9H2,1-3H3,(H,27,30)(H,28,34).
What are the key properties of 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 24502956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).