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

C22H22F2N2O5 — CID 3244421

IUPACethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C22H22F2N2O5/c1-4-30-20(27)17-18(14-10-11-15(31-21(23)24)16(12-14)29-3)25-22(28)26(2)19(17)13-8-6-5-7-9-13/h5-12,18,21H,4H2,1-3H3,(H,25,28)
InChIKeyBZHVDOVKFPHFTE-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3244421) has the molecular formula C22H22F2N2O5 and a molecular weight of 432.42 g/mol. Its IUPAC name is ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3244421
Molecular FormulaC22H22F2N2O5
Molecular Weight432.42 g/mol
Exact Mass432.15
IUPAC Nameethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C22H22F2N2O5/c1-4-30-20(27)17-18(14-10-11-15(31-21(23)24)16(12-14)29-3)25-22(28)26(2)19(17)13-8-6-5-7-9-13/h5-12,18,21H,4H2,1-3H3,(H,25,28)
InChIKeyBZHVDOVKFPHFTE-UHFFFAOYSA-N
XLogP3.97
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 3244421) is ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BZHVDOVKFPHFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O5/c1-4-30-20(27)17-18(14-10-11-15(31-21(23)24)16(12-14)29-3)25-22(28)26(2)19(17)13-8-6-5-7-9-13/h5-12,18,21H,4H2,1-3H3,(H,25,28).
What are the key properties of ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 432.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3244421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).