methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate

C22H20F2N2O5 — CID 21196323

IUPACmethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(CC(=O)OCc2ccccc2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O5/c1-13-19(21(28)30-2)20(15-8-9-16(23)17(24)10-15)26(22(29)25-13)11-18(27)31-12-14-6-4-3-5-7-14/h3-10,20H,11-12H2,1-2H3,(H,25,29)
InChIKeyCSCNRKZAOBAKAW-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.22
Rot. Bonds6

About methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 21196323) has the molecular formula C22H20F2N2O5 and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID21196323
Molecular FormulaC22H20F2N2O5
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Namemethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(CC(=O)OCc2ccccc2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O5/c1-13-19(21(28)30-2)20(15-8-9-16(23)17(24)10-15)26(22(29)25-13)11-18(27)31-12-14-6-4-3-5-7-14/h3-10,20H,11-12H2,1-2H3,(H,25,29)
InChIKeyCSCNRKZAOBAKAW-UHFFFAOYSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 21196323) is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(CC(=O)OCc2ccccc2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is CSCNRKZAOBAKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5/c1-13-19(21(28)30-2)20(15-8-9-16(23)17(24)10-15)26(22(29)25-13)11-18(27)31-12-14-6-4-3-5-7-14/h3-10,20H,11-12H2,1-2H3,(H,25,29).
What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 430.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 21196323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).