2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H27FN2O4 — CID 110846933

About 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846933) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846933
• Molecular Formula: C27H27FN2O4
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.20
• IUPAC Name: 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)C(c2c(OCc3ccc(F)cc3)ccc3ccccc23)NC(=O)N1
• InChI: InChI=1S/C27H27FN2O4/c1-16(2)14-34-26(31)23-17(3)29-27(32)30-25(23)24-21-7-5-4-6-19(21)10-13-22(24)33-15-18-8-11-20(28)12-9-18/h4-13,16,25H,14-15H2,1-3H3,(H2,29,30,32)
• InChIKey: WPBBKZICBJKZAJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846933) is 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2c(OCc3ccc(F)cc3)ccc3ccccc23)NC(=O)N1.

What is the InChIKey of 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is WPBBKZICBJKZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-16(2)14-34-26(31)23-17(3)29-27(32)30-25(23)24-21-7-5-4-6-19(21)10-13-22(24)33-15-18-8-11-20(28)12-9-18/h4-13,16,25H,14-15H2,1-3H3,(H2,29,30,32).

What are the key properties of 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).