8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione

C20H25N5O3 — CID 73281636

IUPAC8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(NC1CCCCC1)N2CC(=O)c1ccccc1
InChIInChI=1S/C20H25N5O3/c1-24-17-16(18(27)23-20(24)28)25(12-15(26)13-8-4-2-5-9-13)19(22-17)21-14-10-6-3-7-11-14/h2,4-5,8-9,14,16-17H,3,6-7,10-12H2,1H3,(H,21,22)(H,23,27,28)
InChIKeyRGHSBIPRGBBMQK-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.34
Rot. Bonds4

About 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione

8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione (PubChem CID 73281636) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione
PubChem CID73281636
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(NC1CCCCC1)N2CC(=O)c1ccccc1
InChIInChI=1S/C20H25N5O3/c1-24-17-16(18(27)23-20(24)28)25(12-15(26)13-8-4-2-5-9-13)19(22-17)21-14-10-6-3-7-11-14/h2,4-5,8-9,14,16-17H,3,6-7,10-12H2,1H3,(H,21,22)(H,23,27,28)
InChIKeyRGHSBIPRGBBMQK-UHFFFAOYSA-N
XLogP1.34
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione (CID 73281636) is 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(NC1CCCCC1)N2CC(=O)c1ccccc1.
What is the InChIKey of 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione?
The InChIKey is RGHSBIPRGBBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-24-17-16(18(27)23-20(24)28)25(12-15(26)13-8-4-2-5-9-13)19(22-17)21-14-10-6-3-7-11-14/h2,4-5,8-9,14,16-17H,3,6-7,10-12H2,1H3,(H,21,22)(H,23,27,28).
What are the key properties of 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione?
8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione has a molecular weight of 383.45 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73281636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).