methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate

C15H13F2N3O3 — CID 25003564

IUPACmethyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(F)n1
InChIInChI=1S/C15H13F2N3O3/c1-8-5-9(3-4-10(8)16)7-18-13(21)11-6-12(14(22)23-2)20-15(17)19-11/h3-6H,7H2,1-2H3,(H,18,21)
InChIKeyBFGKJNPLKGBDLE-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate

methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate (PubChem CID 25003564) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
PubChem CID25003564
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Namemethyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(F)n1
InChIInChI=1S/C15H13F2N3O3/c1-8-5-9(3-4-10(8)16)7-18-13(21)11-6-12(14(22)23-2)20-15(17)19-11/h3-6H,7H2,1-2H3,(H,18,21)
InChIKeyBFGKJNPLKGBDLE-UHFFFAOYSA-N
XLogP1.78
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate (CID 25003564) is methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(F)n1.
What is the InChIKey of methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate?
The InChIKey is BFGKJNPLKGBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-8-5-9(3-4-10(8)16)7-18-13(21)11-6-12(14(22)23-2)20-15(17)19-11/h3-6H,7H2,1-2H3,(H,18,21).
What are the key properties of methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate?
methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate has a molecular weight of 321.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 25003564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).