N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide

C20H33N5O3 — CID 153454333

IUPACN,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide
SMILESCCCCCC(CC(C)C)N(C)C(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C20H33N5O3/c1-8-9-10-11-14(12-13(2)3)22(4)19(27)17-21-16-15(23(17)5)18(26)25(7)20(28)24(16)6/h13-14H,8-12H2,1-7H3
InChIKeyDHVOCERNIKIJON-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.04
Rot. Bonds8

About N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide

N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide (PubChem CID 153454333) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide.

Molecular Properties

Compound NameN,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide
PubChem CID153454333
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC NameN,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide
SMILESCCCCCC(CC(C)C)N(C)C(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C20H33N5O3/c1-8-9-10-11-14(12-13(2)3)22(4)19(27)17-21-16-15(23(17)5)18(26)25(7)20(28)24(16)6/h13-14H,8-12H2,1-7H3
InChIKeyDHVOCERNIKIJON-UHFFFAOYSA-N
XLogP2.04
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-butanoyl-1,3,7-trimethylpurine-2,6-dione
CID 15928600
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione
CID 146403539
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-octan-2-yl]acetamide
CID 9201830
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300

Frequently Asked Questions

What is the IUPAC name of N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide?
The IUPAC name of N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide (CID 153454333) is N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide.
What is the SMILES notation for N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide?
The canonical SMILES for N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide is CCCCCC(CC(C)C)N(C)C(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide?
The InChIKey is DHVOCERNIKIJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-8-9-10-11-14(12-13(2)3)22(4)19(27)17-21-16-15(23(17)5)18(26)25(7)20(28)24(16)6/h13-14H,8-12H2,1-7H3.
What are the key properties of N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide?
N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide is sourced from PubChem (CID 153454333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).