ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H23FN4O3S — CID 56670096

IUPACethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-4-30-20(28)18-13(3)24-22(31)27-19(18)14-5-7-15(8-6-14)25-21(29)26-16-9-10-17(23)12(2)11-16/h5-11,19H,4H2,1-3H3,(H2,24,27,31)(H2,25,26,29)
InChIKeyCIWLCDXZZVYGQS-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.13
Rot. Bonds5

About ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 56670096) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID56670096
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Nameethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-4-30-20(28)18-13(3)24-22(31)27-19(18)14-5-7-15(8-6-14)25-21(29)26-16-9-10-17(23)12(2)11-16/h5-11,19H,4H2,1-3H3,(H2,24,27,31)(H2,25,26,29)
InChIKeyCIWLCDXZZVYGQS-UHFFFAOYSA-N
XLogP4.13
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-methyl-2-sulfanylidene-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56673681
ethyl 4-(4-acetamidophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 156706097
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56683575
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl 4-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71494921
(4R)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1347113
(4R)-N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337399
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637
(4R)-N-(3,4-difluorophenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337402

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 56670096) is ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(F)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CIWLCDXZZVYGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-4-30-20(28)18-13(3)24-22(31)27-19(18)14-5-7-15(8-6-14)25-21(29)26-16-9-10-17(23)12(2)11-16/h5-11,19H,4H2,1-3H3,(H2,24,27,31)(H2,25,26,29).
What are the key properties of ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 56670096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).