2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C25H37N3O4 — CID 42661262

About 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661262) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661262
• Molecular Formula: C25H37N3O4
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.28
• IUPAC Name: 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2cccc(NC(=O)CC(C)(C)C)c2)C(C(=O)OCC(C)C)=C1C
• InChI: InChI=1S/C25H37N3O4/c1-8-12-28-17(4)21(23(30)32-15-16(2)3)22(27-24(28)31)18-10-9-11-19(13-18)26-20(29)14-25(5,6)7/h9-11,13,16,22H,8,12,14-15H2,1-7H3,(H,26,29)(H,27,31)
• InChIKey: XGDBXOLCQWGHDR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661262) is 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)CC(C)(C)C)c2)C(C(=O)OCC(C)C)=C1C.

What is the InChIKey of 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is XGDBXOLCQWGHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-8-12-28-17(4)21(23(30)32-15-16(2)3)22(27-24(28)31)18-10-9-11-19(13-18)26-20(29)14-25(5,6)7/h9-11,13,16,22H,8,12,14-15H2,1-7H3,(H,26,29)(H,27,31).

What are the key properties of 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).