propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H32N2O4 — CID 110844882

About propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844882) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110844882
• Molecular Formula: C26H32N2O4
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.24
• IUPAC Name: propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OC(C)C)C(c2ccccc2OCc2ccccc2C)NC(=O)N1
• InChI: InChI=1S/C26H32N2O4/c1-5-6-14-21-23(25(29)32-17(2)3)24(28-26(30)27-21)20-13-9-10-15-22(20)31-16-19-12-8-7-11-18(19)4/h7-13,15,17,24H,5-6,14,16H2,1-4H3,(H2,27,28,30)
• InChIKey: GBZLILJPCGGXSY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844882) is propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2ccccc2OCc2ccccc2C)NC(=O)N1.

What is the InChIKey of propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is GBZLILJPCGGXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-5-6-14-21-23(25(29)32-17(2)3)24(28-26(30)27-21)20-13-9-10-15-22(20)31-16-19-12-8-7-11-18(19)4/h7-13,15,17,24H,5-6,14,16H2,1-4H3,(H2,27,28,30).

What are the key properties of propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).