2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide

C29H28N4O3 — CID 20914467

IUPAC2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c2c2cc(C)ccc2n3C)c(C)c1
InChIInChI=1S/C29H28N4O3/c1-17-11-12-23-22(15-17)26-27(31(23)5)28(35)33(21-9-7-6-8-10-21)29(36)32(26)16-24(34)30-25-19(3)13-18(2)14-20(25)4/h6-15H,16H2,1-5H3,(H,30,34)
InChIKeyPKRGAHGVWYPJRZ-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.52
Rot. Bonds4

About 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide

2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 20914467) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID20914467
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c2c2cc(C)ccc2n3C)c(C)c1
InChIInChI=1S/C29H28N4O3/c1-17-11-12-23-22(15-17)26-27(31(23)5)28(35)33(21-9-7-6-8-10-21)29(36)32(26)16-24(34)30-25-19(3)13-18(2)14-20(25)4/h6-15H,16H2,1-5H3,(H,30,34)
InChIKeyPKRGAHGVWYPJRZ-UHFFFAOYSA-N
XLogP4.52
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16811548
2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(4-ethylphenyl)acetamide
CID 20914453
2-[5,8-dimethyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 46276528
N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
CID 20914528
1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione
CID 20914460
3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
CID 20914425
methyl 5-methyl-2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22589951
1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 16811560
3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914419
2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 22424070
2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 39768438
N-(2,5-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923940

Frequently Asked Questions

What is the IUPAC name of 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide (CID 20914467) is 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c2c2cc(C)ccc2n3C)c(C)c1.
What is the InChIKey of 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is PKRGAHGVWYPJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-17-11-12-23-22(15-17)26-27(31(23)5)28(35)33(21-9-7-6-8-10-21)29(36)32(26)16-24(34)30-25-19(3)13-18(2)14-20(25)4/h6-15H,16H2,1-5H3,(H,30,34).
What are the key properties of 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 480.57 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 20914467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).