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

C26H30N4O3S — CID 71625461

IUPACN-(2,2-dimethylpropyl)-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C26H30N4O3S/c1-26(2,3)17-27-22(31)16-18-11-13-20(14-12-18)28-25-23-21(10-7-15-34(23,32)33)29-24(30-25)19-8-5-4-6-9-19/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyJETOXSSXLNZTNO-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.31
Rot. Bonds6

About 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

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 (PubChem CID 71625461) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID71625461
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-(2,2-dimethylpropyl)-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C26H30N4O3S/c1-26(2,3)17-27-22(31)16-18-11-13-20(14-12-18)28-25-23-21(10-7-15-34(23,32)33)29-24(30-25)19-8-5-4-6-9-19/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyJETOXSSXLNZTNO-UHFFFAOYSA-N
XLogP4.31
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1.
What is the InChIKey of 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?
The InChIKey is JETOXSSXLNZTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-26(2,3)17-27-22(31)16-18-11-13-20(14-12-18)28-25-23-21(10-7-15-34(23,32)33)29-24(30-25)19-8-5-4-6-9-19/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3,(H,27,31)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 478.62 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71625461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).