4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide

C21H21N5O3 — CID 26087298

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C21H21N5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-6-11-17(27)23-16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,23,27)
InChIKeyYKBCEDIZCJAYJI-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.01
Rot. Bonds5

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide (PubChem CID 26087298) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
PubChem CID26087298
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C21H21N5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-6-11-17(27)23-16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,23,27)
InChIKeyYKBCEDIZCJAYJI-UHFFFAOYSA-N
XLogP2.01
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-3-nitrophenyl)butanamide
CID 26737759
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 8762905

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide (CID 26087298) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide?
The InChIKey is YKBCEDIZCJAYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-6-11-17(27)23-16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,23,27).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide has a molecular weight of 391.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide is sourced from PubChem (CID 26087298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).