N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide

C29H25N3O4S — CID 155553891

About N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide

N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide (PubChem CID 155553891) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide
• PubChem CID: 155553891
• Molecular Formula: C29H25N3O4S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.16
• IUPAC Name: N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide
• SMILES: CC(C)(C)NC(=O)c1c(-c2ccccc2)nc(SCc2cc(=O)oc3ccc4ccccc4c23)[nH]c1=O
• InChI: InChI=1S/C29H25N3O4S/c1-29(2,3)32-27(35)24-25(18-10-5-4-6-11-18)30-28(31-26(24)34)37-16-19-15-22(33)36-21-14-13-17-9-7-8-12-20(17)23(19)21/h4-15H,16H2,1-3H3,(H,32,35)(H,30,31,34)
• InChIKey: SVLZNRQYEUBPDU-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 105.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide (CID 155553891) is N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide is CC(C)(C)NC(=O)c1c(-c2ccccc2)nc(SCc2cc(=O)oc3ccc4ccccc4c23)[nH]c1=O.

What is the InChIKey of N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide?

The InChIKey is SVLZNRQYEUBPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-29(2,3)32-27(35)24-25(18-10-5-4-6-11-18)30-28(31-26(24)34)37-16-19-15-22(33)36-21-14-13-17-9-7-8-12-20(17)23(19)21/h4-15H,16H2,1-3H3,(H,32,35)(H,30,31,34).

What are the key properties of N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide?

N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155553891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).