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

C22H20ClF3N4O3S — CID 56683575

IUPACethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H20ClF3N4O3S/c1-3-33-19(31)17-11(2)27-21(34)30-18(17)12-4-7-14(8-5-12)28-20(32)29-16-9-6-13(10-15(16)23)22(24,25)26/h4-10,18H,3H2,1-2H3,(H2,27,30,34)(H2,28,29,32)
InChIKeyILGMZXDFQAMWCP-UHFFFAOYSA-N
MW512.94 g/mol
LogP5.36
Rot. Bonds5

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

ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 56683575) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID56683575
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC Nameethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H20ClF3N4O3S/c1-3-33-19(31)17-11(2)27-21(34)30-18(17)12-4-7-14(8-5-12)28-20(32)29-16-9-6-13(10-15(16)23)22(24,25)26/h4-10,18H,3H2,1-2H3,(H2,27,30,34)(H2,28,29,32)
InChIKeyILGMZXDFQAMWCP-UHFFFAOYSA-N
XLogP5.36
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.94
LogP ≤ 55.36
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-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56670096
ethyl 4-(4-acetamidophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 156706097
ethyl 4-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71494921
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3564916
benzyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 118642380
1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 66553555
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2323692
ethyl 4-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3923271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 56683575) is ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ILGMZXDFQAMWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c1-3-33-19(31)17-11(2)27-21(34)30-18(17)12-4-7-14(8-5-12)28-20(32)29-16-9-6-13(10-15(16)23)22(24,25)26/h4-10,18H,3H2,1-2H3,(H2,27,30,34)(H2,28,29,32).
What are the key properties of ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 512.94 g/mol, XLogP of 5.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 56683575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).