ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C24H26Cl2N4O4 — CID 93098821

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

ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93098821) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93098821
• Molecular Formula: C24H26Cl2N4O4
• Molecular Weight: 505.40 g/mol
• Exact Mass: 504.13
• IUPAC Name: ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3cccc(Cl)c3Cl)c2)C(C(=O)OCC)=C1C
• InChI: InChI=1S/C24H26Cl2N4O4/c1-4-12-30-14(3)19(22(31)34-5-2)21(29-24(30)33)15-8-6-9-16(13-15)27-23(32)28-18-11-7-10-17(25)20(18)26/h6-11,13,21H,4-5,12H2,1-3H3,(H,29,33)(H2,27,28,32)/t21-/m0/s1
• InChIKey: MIQMSWGAMMWXGW-NRFANRHFSA-N
• XLogP: 5.95
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 93098821) is ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3cccc(Cl)c3Cl)c2)C(C(=O)OCC)=C1C.

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

The InChIKey is MIQMSWGAMMWXGW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4/c1-4-12-30-14(3)19(22(31)34-5-2)21(29-24(30)33)15-8-6-9-16(13-15)27-23(32)28-18-11-7-10-17(25)20(18)26/h6-11,13,21H,4-5,12H2,1-3H3,(H,29,33)(H2,27,28,32)/t21-/m0/s1.

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

ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 505.40 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93098821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).