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

C14H14F2N2O3 — CID 2898382

IUPACmethyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(F)ccc1F
InChIInChI=1S/C14H14F2N2O3/c1-7-11(13(19)21-3)12(17-14(20)18(7)2)9-6-8(15)4-5-10(9)16/h4-6,12H,1-3H3,(H,17,20)
InChIKeyCTNDKNCUGNHHQE-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.11
Rot. Bonds2

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

methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2898382) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2898382
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Namemethyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(F)ccc1F
InChIInChI=1S/C14H14F2N2O3/c1-7-11(13(19)21-3)12(17-14(20)18(7)2)9-6-8(15)4-5-10(9)16/h4-6,12H,1-3H3,(H,17,20)
InChIKeyCTNDKNCUGNHHQE-UHFFFAOYSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2898382) is methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(F)ccc1F.
What is the InChIKey of methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CTNDKNCUGNHHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-7-11(13(19)21-3)12(17-14(20)18(7)2)9-6-8(15)4-5-10(9)16/h4-6,12H,1-3H3,(H,17,20).
What are the key properties of methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 296.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,5-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2898382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).