N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide

C25H22FN3O4S — CID 155810485

IUPACN-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide
SMILESCC(C)(C)NC(=O)c1c(-c2ccccc2)nc(SCc2cc(=O)oc3ccc(F)cc23)[nH]c1=O
InChIInChI=1S/C25H22FN3O4S/c1-25(2,3)29-23(32)20-21(14-7-5-4-6-8-14)27-24(28-22(20)31)34-13-15-11-19(30)33-18-10-9-16(26)12-17(15)18/h4-12H,13H2,1-3H3,(H,29,32)(H,27,28,31)
InChIKeyCJOYROFFUACHDR-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.50
Rot. Bonds5

About N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide

N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide (PubChem CID 155810485) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide
PubChem CID155810485
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC NameN-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide
SMILESCC(C)(C)NC(=O)c1c(-c2ccccc2)nc(SCc2cc(=O)oc3ccc(F)cc23)[nH]c1=O
InChIInChI=1S/C25H22FN3O4S/c1-25(2,3)29-23(32)20-21(14-7-5-4-6-8-14)27-24(28-22(20)31)34-13-15-11-19(30)33-18-10-9-16(26)12-17(15)18/h4-12H,13H2,1-3H3,(H,29,32)(H,27,28,31)
InChIKeyCJOYROFFUACHDR-UHFFFAOYSA-N
XLogP4.50
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide (CID 155810485) is N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide is CC(C)(C)NC(=O)c1c(-c2ccccc2)nc(SCc2cc(=O)oc3ccc(F)cc23)[nH]c1=O.
What is the InChIKey of N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide?
The InChIKey is CJOYROFFUACHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-25(2,3)29-23(32)20-21(14-7-5-4-6-8-14)27-24(28-22(20)31)34-13-15-11-19(30)33-18-10-9-16(26)12-17(15)18/h4-12H,13H2,1-3H3,(H,29,32)(H,27,28,31).
What are the key properties of N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide?
N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(6-fluoro-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155810485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).