N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide

C20H24N6O4 — CID 55708502

IUPACN-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C20H24N6O4/c1-11(2)18(28)22-13-7-6-12(3)14(8-13)23-15(27)9-26-19(29)16-17(21-10-24(16)4)25(5)20(26)30/h6-8,10-11H,9H2,1-5H3,(H,22,28)(H,23,27)
InChIKeyYDOOYZVKAFIISW-UHFFFAOYSA-N
MW412.45 g/mol
LogP0.98
Rot. Bonds5

About N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide

N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide (PubChem CID 55708502) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
PubChem CID55708502
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC NameN-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C20H24N6O4/c1-11(2)18(28)22-13-7-6-12(3)14(8-13)23-15(27)9-26-19(29)16-17(21-10-24(16)4)25(5)20(26)30/h6-8,10-11H,9H2,1-5H3,(H,22,28)(H,23,27)
InChIKeyYDOOYZVKAFIISW-UHFFFAOYSA-N
XLogP0.98
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide with MolForge

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55532137
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
2-methyl-N-[4-methyl-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]phenyl]propanamide
CID 55708476
N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 51266113
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
1,3-dimethyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 55720567
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 26242408
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
CID 55958739
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide (CID 55708502) is N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide is Cc1ccc(NC(=O)C(C)C)cc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide?
The InChIKey is YDOOYZVKAFIISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-11(2)18(28)22-13-7-6-12(3)14(8-13)23-15(27)9-26-19(29)16-17(21-10-24(16)4)25(5)20(26)30/h6-8,10-11H,9H2,1-5H3,(H,22,28)(H,23,27).
What are the key properties of N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide?
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide has a molecular weight of 412.45 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 55708502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).