tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C17H21FN2O4 — CID 91244720

IUPACtert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N=C(C)C2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C17H21FN2O4/c1-9-13(15(21)24-17(2,3)4)14(20-16(22)19-9)10-6-7-11(18)12(8-10)23-5/h6-8,13-14H,1-5H3,(H,20,22)
InChIKeyLVPBHGUAEFHBPU-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91244720) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91244720
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Nametert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N=C(C)C2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C17H21FN2O4/c1-9-13(15(21)24-17(2,3)4)14(20-16(22)19-9)10-6-7-11(18)12(8-10)23-5/h6-8,13-14H,1-5H3,(H,20,22)
InChIKeyLVPBHGUAEFHBPU-UHFFFAOYSA-N
XLogP3.02
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91244720) is tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)N=C(C)C2C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LVPBHGUAEFHBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-9-13(15(21)24-17(2,3)4)14(20-16(22)19-9)10-6-7-11(18)12(8-10)23-5/h6-8,13-14H,1-5H3,(H,20,22).
What are the key properties of tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 336.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91244720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).