[4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

C19H20N6O5 — CID 1391141

IUPAC[4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H20N6O5/c1-11(13-5-7-14(8-6-13)30-12(2)26)21-22-15(27)9-25-10-20-17-16(25)18(28)24(4)19(29)23(17)3/h5-8,10H,9H2,1-4H3,(H,22,27)
InChIKeyCLEVKTOOTKBNAU-UHFFFAOYSA-N
MW412.41 g/mol
LogP-0.10
Rot. Bonds5

About [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

[4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (PubChem CID 1391141) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
PubChem CID1391141
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Name[4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H20N6O5/c1-11(13-5-7-14(8-6-13)30-12(2)26)21-22-15(27)9-25-10-20-17-16(25)18(28)24(4)19(29)23(17)3/h5-8,10H,9H2,1-4H3,(H,22,27)
InChIKeyCLEVKTOOTKBNAU-UHFFFAOYSA-N
XLogP-0.10
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1387162
1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
CID 38833556
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1417735
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
N-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]phenyl]-2-methylpropanamide
CID 40709965

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The IUPAC name of [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (CID 1391141) is [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The canonical SMILES for [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(C(C)=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The InChIKey is CLEVKTOOTKBNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-11(13-5-7-14(8-6-13)30-12(2)26)21-22-15(27)9-25-10-20-17-16(25)18(28)24(4)19(29)23(17)3/h5-8,10H,9H2,1-4H3,(H,22,27).
What are the key properties of [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
[4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate has a molecular weight of 412.41 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 1391141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).