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

C15H16F2N2O3S — CID 2878894

IUPACethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC(F)F
InChIInChI=1S/C15H16F2N2O3S/c1-3-21-13(20)11-8(2)18-15(23)19-12(11)9-6-4-5-7-10(9)22-14(16)17/h4-7,12,14H,3H2,1-2H3,(H2,18,19,23)
InChIKeyKOUYCXKLICMXNB-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.64
Rot. Bonds5

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

ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2878894) has the molecular formula C15H16F2N2O3S and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2878894
Molecular FormulaC15H16F2N2O3S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Nameethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC(F)F
InChIInChI=1S/C15H16F2N2O3S/c1-3-21-13(20)11-8(2)18-15(23)19-12(11)9-6-4-5-7-10(9)22-14(16)17/h4-7,12,14H,3H2,1-2H3,(H2,18,19,23)
InChIKeyKOUYCXKLICMXNB-UHFFFAOYSA-N
XLogP2.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
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-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2878894) is ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC(F)F.
What is the InChIKey of ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KOUYCXKLICMXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3S/c1-3-21-13(20)11-8(2)18-15(23)19-12(11)9-6-4-5-7-10(9)22-14(16)17/h4-7,12,14H,3H2,1-2H3,(H2,18,19,23).
What are the key properties of ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2878894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).