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

C21H17F2N3O4 — CID 42935356

IUPACmethyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C#N)cc2)C(=O)NC1c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2N3O4/c1-12-17(19(27)29-2)18(14-5-9-16(10-6-14)30-20(22)23)25-21(28)26(12)15-7-3-13(11-24)4-8-15/h3-10,18,20H,1-2H3,(H,25,28)
InChIKeyRWUKCGOMIYLBKQ-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.88
Rot. Bonds5

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

methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42935356) has the molecular formula C21H17F2N3O4 and a molecular weight of 413.38 g/mol. Its IUPAC name is methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42935356
Molecular FormulaC21H17F2N3O4
Molecular Weight413.38 g/mol
Exact Mass413.12
IUPAC Namemethyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C#N)cc2)C(=O)NC1c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2N3O4/c1-12-17(19(27)29-2)18(14-5-9-16(10-6-14)30-20(22)23)25-21(28)26(12)15-7-3-13(11-24)4-8-15/h3-10,18,20H,1-2H3,(H,25,28)
InChIKeyRWUKCGOMIYLBKQ-UHFFFAOYSA-N
XLogP3.88
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6R)-6-[4-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694291
methyl (6R)-3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 39902566
methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2426954
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
methyl (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25352996
methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 39822640
methyl 6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18291733
ethyl 3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42914661
methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42943947
methyl (4S)-4-(4-cyanophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35692519
methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42031231

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42935356) is methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(C#N)cc2)C(=O)NC1c1ccc(OC(F)F)cc1.
What is the InChIKey of methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RWUKCGOMIYLBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4/c1-12-17(19(27)29-2)18(14-5-9-16(10-6-14)30-20(22)23)25-21(28)26(12)15-7-3-13(11-24)4-8-15/h3-10,18,20H,1-2H3,(H,25,28).
What are the key properties of methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 413.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42935356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).