2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide

C33H36N4O3 — CID 42873793

IUPAC2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide
SMILESCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C2=C1CN(CC(=O)NC(Cc1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C33H36N4O3/c1-33(2,3)25-17-15-24(16-18-25)30-29-27(36(4)32(40)35-30)20-37(31(29)39)21-28(38)34-26(23-13-9-6-10-14-23)19-22-11-7-5-8-12-22/h5-18,26,30H,19-21H2,1-4H3,(H,34,38)(H,35,40)
InChIKeyNPFDKIRIIJYSGB-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.88
Rot. Bonds7

About 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide

2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide (PubChem CID 42873793) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide
PubChem CID42873793
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide
SMILESCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C2=C1CN(CC(=O)NC(Cc1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C33H36N4O3/c1-33(2,3)25-17-15-24(16-18-25)30-29-27(36(4)32(40)35-30)20-37(31(29)39)21-28(38)34-26(23-13-9-6-10-14-23)19-22-11-7-5-8-12-22/h5-18,26,30H,19-21H2,1-4H3,(H,34,38)(H,35,40)
InChIKeyNPFDKIRIIJYSGB-UHFFFAOYSA-N
XLogP4.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide?
The IUPAC name of 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide (CID 42873793) is 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide is CN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C2=C1CN(CC(=O)NC(Cc1ccccc1)c1ccccc1)C2=O.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide?
The InChIKey is NPFDKIRIIJYSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-33(2,3)25-17-15-24(16-18-25)30-29-27(36(4)32(40)35-30)20-37(31(29)39)21-28(38)34-26(23-13-9-6-10-14-23)19-22-11-7-5-8-12-22/h5-18,26,30H,19-21H2,1-4H3,(H,34,38)(H,35,40).
What are the key properties of 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide?
2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide has a molecular weight of 536.68 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(1,2-diphenylethyl)acetamide is sourced from PubChem (CID 42873793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).