[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C19H27N5O5 — CID 5135668

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC1CCCC(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1C
InChIInChI=1S/C19H27N5O5/c1-11-6-5-7-13(12(11)2)21-14(25)9-29-15(26)8-24-10-20-17-16(24)18(27)23(4)19(28)22(17)3/h10-13H,5-9H2,1-4H3,(H,21,25)
InChIKeyFVDUIAIOMCCFDU-UHFFFAOYSA-N
MW405.46 g/mol
LogP-0.08
Rot. Bonds5

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 5135668) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID5135668
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC1CCCC(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1C
InChIInChI=1S/C19H27N5O5/c1-11-6-5-7-13(12(11)2)21-14(25)9-29-15(26)8-24-10-20-17-16(24)18(27)23(4)19(28)22(17)3/h10-13H,5-9H2,1-4H3,(H,21,25)
InChIKeyFVDUIAIOMCCFDU-UHFFFAOYSA-N
XLogP-0.08
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylcyclohexyl)acetamide
CID 4875317
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 7024452
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 11919036
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-methylpiperidin-3-yl)acetamide;hydrochloride
CID 120575064
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3340826
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920990
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7813451
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9289191

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 5135668) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CC1CCCC(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is FVDUIAIOMCCFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-11-6-5-7-13(12(11)2)21-14(25)9-29-15(26)8-24-10-20-17-16(24)18(27)23(4)19(28)22(17)3/h10-13H,5-9H2,1-4H3,(H,21,25).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 405.46 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 5135668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).