8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione

C34H46Cl2N8O4 — CID 158695416

IUPAC8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione
SMILESO=c1c2[nH]c(Cl)nc2n(C2CCCCC2)c(=O)n1C1CCCCC1.O=c1c2[nH]c(Cl)nc2n(C2CCCCC2)c(=O)n1C1CCCCC1
InChIInChI=1S/2C17H23ClN4O2/c2*18-16-19-13-14(20-16)21(11-7-3-1-4-8-11)17(24)22(15(13)23)12-9-5-2-6-10-12/h2*11-12H,1-10H2,(H,19,20)
InChIKeyIGWLYMZAWZNGIM-UHFFFAOYSA-N
MW701.70 g/mol
LogP7.10
Rot. Bonds4

About 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione

8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione (PubChem CID 158695416) has the molecular formula C34H46Cl2N8O4 and a molecular weight of 701.70 g/mol. Its IUPAC name is 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione
PubChem CID158695416
Molecular FormulaC34H46Cl2N8O4
Molecular Weight701.70 g/mol
Exact Mass700.30
IUPAC Name8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione
SMILESO=c1c2[nH]c(Cl)nc2n(C2CCCCC2)c(=O)n1C1CCCCC1.O=c1c2[nH]c(Cl)nc2n(C2CCCCC2)c(=O)n1C1CCCCC1
InChIInChI=1S/2C17H23ClN4O2/c2*18-16-19-13-14(20-16)21(11-7-3-1-4-8-11)17(24)22(15(13)23)12-9-5-2-6-10-12/h2*11-12H,1-10H2,(H,19,20)
InChIKeyIGWLYMZAWZNGIM-UHFFFAOYSA-N
XLogP7.10
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.70
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione (CID 158695416) is 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione is O=c1c2[nH]c(Cl)nc2n(C2CCCCC2)c(=O)n1C1CCCCC1.O=c1c2[nH]c(Cl)nc2n(C2CCCCC2)c(=O)n1C1CCCCC1.
What is the InChIKey of 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione?
The InChIKey is IGWLYMZAWZNGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H23ClN4O2/c2*18-16-19-13-14(20-16)21(11-7-3-1-4-8-11)17(24)22(15(13)23)12-9-5-2-6-10-12/h2*11-12H,1-10H2,(H,19,20).
What are the key properties of 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione?
8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione has a molecular weight of 701.70 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione is sourced from PubChem (CID 158695416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).