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

C21H20F2N4O3S — CID 53364237

IUPACethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H20F2N4O3S/c1-3-30-19(28)17-11(2)24-21(31)27-18(17)12-4-6-15(7-5-12)25-20(29)26-16-9-13(22)8-14(23)10-16/h4-10,18H,3H2,1-2H3,(H2,24,27,31)(H2,25,26,29)
InChIKeyRYLCUNCELZSHEO-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.96
Rot. Bonds5

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

ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 53364237) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID53364237
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Nameethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H20F2N4O3S/c1-3-30-19(28)17-11(2)24-21(31)27-18(17)12-4-6-15(7-5-12)25-20(29)26-16-9-13(22)8-14(23)10-16/h4-10,18H,3H2,1-2H3,(H2,24,27,31)(H2,25,26,29)
InChIKeyRYLCUNCELZSHEO-UHFFFAOYSA-N
XLogP3.96
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 53364237) is ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RYLCUNCELZSHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-3-30-19(28)17-11(2)24-21(31)27-18(17)12-4-6-15(7-5-12)25-20(29)26-16-9-13(22)8-14(23)10-16/h4-10,18H,3H2,1-2H3,(H2,24,27,31)(H2,25,26,29).
What are the key properties of ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 53364237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).