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

C28H36N4O4 — CID 42661683

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

2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661683) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42661683
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: 2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(C)cc3C)c2)C(C(=O)OCC(C)C)=C1C
• InChI: InChI=1S/C28H36N4O4/c1-7-13-32-20(6)24(26(33)36-16-17(2)3)25(31-28(32)35)21-9-8-10-22(15-21)29-27(34)30-23-12-11-18(4)14-19(23)5/h8-12,14-15,17,25H,7,13,16H2,1-6H3,(H,31,35)(H2,29,30,34)
• InChIKey: KNAFVOYAYWPUFQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661683) is 2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(C)cc3C)c2)C(C(=O)OCC(C)C)=C1C.

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

The InChIKey is KNAFVOYAYWPUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-7-13-32-20(6)24(26(33)36-16-17(2)3)25(31-28(32)35)21-9-8-10-22(15-21)29-27(34)30-23-12-11-18(4)14-19(23)5/h8-12,14-15,17,25H,7,13,16H2,1-6H3,(H,31,35)(H2,29,30,34).

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

2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).