ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate

C21H22F2N2O5S — CID 55428217

IUPACethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)NC1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C21H22F2N2O5S/c1-4-29-19(26)17-12(2)25(11-14-6-5-9-31-14)21(27)24-18(17)13-7-8-15(28-3)16(10-13)30-20(22)23/h5-10,18,20H,4,11H2,1-3H3,(H,24,27)
InChIKeyAUHWBTWHOKIEKX-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.46
Rot. Bonds8

About ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 55428217) has the molecular formula C21H22F2N2O5S and a molecular weight of 452.48 g/mol. Its IUPAC name is ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID55428217
Molecular FormulaC21H22F2N2O5S
Molecular Weight452.48 g/mol
Exact Mass452.12
IUPAC Nameethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)NC1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C21H22F2N2O5S/c1-4-29-19(26)17-12(2)25(11-14-6-5-9-31-14)21(27)24-18(17)13-7-8-15(28-3)16(10-13)30-20(22)23/h5-10,18,20H,4,11H2,1-3H3,(H,24,27)
InChIKeyAUHWBTWHOKIEKX-UHFFFAOYSA-N
XLogP4.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (CID 55428217) is ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccs2)C(=O)NC1c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AUHWBTWHOKIEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O5S/c1-4-29-19(26)17-12(2)25(11-14-6-5-9-31-14)21(27)24-18(17)13-7-8-15(28-3)16(10-13)30-20(22)23/h5-10,18,20H,4,11H2,1-3H3,(H,24,27).
What are the key properties of ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 55428217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).