2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide

C18H20N6O4 — CID 9399029

IUPAC2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccccc2C(N)=O)n(C)c1=O
InChIInChI=1S/C18H20N6O4/c1-22-16-14(17(27)23(2)18(22)28)24(10-20-16)9-5-8-13(25)21-12-7-4-3-6-11(12)15(19)26/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,19,26)(H,21,25)
InChIKeyOOTHSTKPNWMTRP-UHFFFAOYSA-N
MW384.40 g/mol
LogP-0.05
Rot. Bonds6

About 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide

2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide (PubChem CID 9399029) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide.

Molecular Properties

Compound Name2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
PubChem CID9399029
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccccc2C(N)=O)n(C)c1=O
InChIInChI=1S/C18H20N6O4/c1-22-16-14(17(27)23(2)18(22)28)24(10-20-16)9-5-8-13(25)21-12-7-4-3-6-11(12)15(19)26/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,19,26)(H,21,25)
InChIKeyOOTHSTKPNWMTRP-UHFFFAOYSA-N
XLogP-0.05
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-3-nitrophenyl)butanamide
CID 26737759
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
4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
CID 55807120
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
CID 86765042

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide?
The IUPAC name of 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide (CID 9399029) is 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide.
What is the SMILES notation for 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide?
The canonical SMILES for 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccccc2C(N)=O)n(C)c1=O.
What is the InChIKey of 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide?
The InChIKey is OOTHSTKPNWMTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-22-16-14(17(27)23(2)18(22)28)24(10-20-16)9-5-8-13(25)21-12-7-4-3-6-11(12)15(19)26/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,19,26)(H,21,25).
What are the key properties of 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide?
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide has a molecular weight of 384.40 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide is sourced from PubChem (CID 9399029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).