[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C19H27ClN4O4 — CID 51707886

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H27ClN4O4/c1-10(2)12-7-6-11(3)8-13(12)28-14(25)9-24-15-16(21-18(24)20)22(4)19(27)23(5)17(15)26/h10-13H,6-9H2,1-5H3/t11-,12-,13-/m1/s1
InChIKeyUHAUCIAEIFNMAE-JHJVBQTASA-N
MW410.90 g/mol
LogP2.09
Rot. Bonds4

About [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 51707886) has the molecular formula C19H27ClN4O4 and a molecular weight of 410.90 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID51707886
Molecular FormulaC19H27ClN4O4
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H27ClN4O4/c1-10(2)12-7-6-11(3)8-13(12)28-14(25)9-24-15-16(21-18(24)20)22(4)19(27)23(5)17(15)26/h10-13H,6-9H2,1-5H3/t11-,12-,13-/m1/s1
InChIKeyUHAUCIAEIFNMAE-JHJVBQTASA-N
XLogP2.09
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
(5-methyl-2-propan-2-ylcyclohexyl) 2-piperidin-1-ylacetate
CID 3092154
(5-methyl-2-propan-2-ylcyclohexyl) 2-(5-carbamoyltetrazol-2-yl)acetate
CID 126829772
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920990
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate
CID 174500311
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(cyclopentylcarbamoyl)acetamide
CID 8018000
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-morpholin-4-ylacetate
CID 7420672

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 51707886) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is UHAUCIAEIFNMAE-JHJVBQTASA-N. The full InChI is InChI=1S/C19H27ClN4O4/c1-10(2)12-7-6-11(3)8-13(12)28-14(25)9-24-15-16(21-18(24)20)22(4)19(27)23(5)17(15)26/h10-13H,6-9H2,1-5H3/t11-,12-,13-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 410.90 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 51707886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).