N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide

C25H28N4O3S — CID 71463568

IUPACN-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(C)(C)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C25H28N4O3S/c1-25(2,3)29-21(30)16-17-11-13-19(14-12-17)26-24-22-20(10-7-15-33(22,31)32)27-23(28-24)18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyIHIZFBWFXODXJS-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.06
Rot. Bonds5

About N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide

N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 71463568) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID71463568
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(C)(C)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C25H28N4O3S/c1-25(2,3)29-21(30)16-17-11-13-19(14-12-17)26-24-22-20(10-7-15-33(22,31)32)27-23(28-24)18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyIHIZFBWFXODXJS-UHFFFAOYSA-N
XLogP4.06
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylbenzyl)-3-(5-(4-(4-(methylsulfonyl)benzylamino)phenyl)-2,6-diaminopyrimidin-4-yl)propanamide
CID 11410373
N-(2,2-dimethylpropyl)-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 71625461
2-(4-((5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino)phenyl)acetic acid
CID 71624964
2-(4-((5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino)phenyl)acetamide
CID 71625092
2-(4-((5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino)phenyl)-N-propylacetamide
CID 71625350
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylacetamide
CID 1011006
2-[4-[(2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624963
2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624965
2-[4-[(5,5-Dioxo-2-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71625090
2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-methylacetamide
CID 71625349
N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 71625351
2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide
CID 71625352

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide (CID 71463568) is N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide is CC(C)(C)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is IHIZFBWFXODXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-25(2,3)29-21(30)16-17-11-13-19(14-12-17)26-24-22-20(10-7-15-33(22,31)32)27-23(28-24)18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide?
N-tert-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 4.06, 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-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 71463568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).