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

C25H37N3O4 — CID 4224869

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

methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4224869) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 4224869
• Molecular Formula: C25H37N3O4
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.28
• IUPAC Name: methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2ccc(NC(=O)CC(C)CC(C)(C)C)cc2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C25H37N3O4/c1-8-13-28-17(3)21(23(30)32-7)22(27-24(28)31)18-9-11-19(12-10-18)26-20(29)14-16(2)15-25(4,5)6/h9-12,16,22H,8,13-15H2,1-7H3,(H,26,29)(H,27,31)
• InChIKey: KTZCGAAXMSERPL-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 methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 4224869) is methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)CC(C)CC(C)(C)C)cc2)C(C(=O)OC)=C1C.

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

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

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

methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-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 methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4224869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).