2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide

C17H18N6O3 — CID 4665640

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIInChI=1S/C17H18N6O3/c1-11-4-6-12(7-5-11)8-19-20-13(24)9-23-10-18-14-15(23)21(2)17(26)22(3)16(14)25/h4-8,10H,9H2,1-3H3,(H,20,24)
InChIKeyJLUMHCGYJKMMKN-UHFFFAOYSA-N
MW354.37 g/mol
LogP-0.11
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide (PubChem CID 4665640) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
PubChem CID4665640
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIInChI=1S/C17H18N6O3/c1-11-4-6-12(7-5-11)8-19-20-13(24)9-23-10-18-14-15(23)21(2)17(26)22(3)16(14)25/h4-8,10H,9H2,1-3H3,(H,20,24)
InChIKeyJLUMHCGYJKMMKN-UHFFFAOYSA-N
XLogP-0.11
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135614243
N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 6005882
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6253776
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135615224
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135934039
N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 3971940
N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1417735
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
N-[(4-methylphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 682337
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135704591
9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23770620

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide (CID 4665640) is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide is Cc1ccc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide?
The InChIKey is JLUMHCGYJKMMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-11-4-6-12(7-5-11)8-19-20-13(24)9-23-10-18-14-15(23)21(2)17(26)22(3)16(14)25/h4-8,10H,9H2,1-3H3,(H,20,24).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide has a molecular weight of 354.37 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4665640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).