ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate

C32H26N2O4S — CID 155814991

About ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155814991) has the molecular formula C32H26N2O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 155814991
• Molecular Formula: C32H26N2O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.16
• IUPAC Name: ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc4ccccc4c23)=N[C@@H]1c1cccc2ccccc12
• InChI: InChI=1S/C32H26N2O4S/c1-3-37-31(36)28-19(2)33-32(34-30(28)25-14-8-11-20-9-4-6-12-23(20)25)39-18-22-17-27(35)38-26-16-15-21-10-5-7-13-24(21)29(22)26/h4-17,30H,3,18H2,1-2H3,(H,33,34)/t30-/m1/s1
• InChIKey: UUTOEXZXPFBJOD-SSEXGKCCSA-N
• XLogP: 6.87
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate (CID 155814991) is ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc4ccccc4c23)=N[C@@H]1c1cccc2ccccc12.

What is the InChIKey of ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is UUTOEXZXPFBJOD-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H26N2O4S/c1-3-37-31(36)28-19(2)33-32(34-30(28)25-14-8-11-20-9-4-6-12-23(20)25)39-18-22-17-27(35)38-26-16-15-21-10-5-7-13-24(21)29(22)26/h4-17,30H,3,18H2,1-2H3,(H,33,34)/t30-/m1/s1.

What are the key properties of ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 534.64 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155814991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).