6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione

C23H25N5O3 — CID 6492610

IUPAC6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1C1CCCCC1
InChIInChI=1S/C23H25N5O3/c1-15-13-26-19-20(24-22(26)28(15)17-11-7-4-8-12-17)25(2)23(31)27(21(19)30)14-18(29)16-9-5-3-6-10-16/h3,5-6,9-10,13,17H,4,7-8,11-12,14H2,1-2H3
InChIKeyKBBAACYPLPKYHL-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.85
Rot. Bonds4

About 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione

6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 6492610) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione
PubChem CID6492610
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1C1CCCCC1
InChIInChI=1S/C23H25N5O3/c1-15-13-26-19-20(24-22(26)28(15)17-11-7-4-8-12-17)25(2)23(31)27(21(19)30)14-18(29)16-9-5-3-6-10-16/h3,5-6,9-10,13,17H,4,7-8,11-12,14H2,1-2H3
InChIKeyKBBAACYPLPKYHL-UHFFFAOYSA-N
XLogP2.85
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-cyclopentyl-4,7-dimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 6497196
6-cyclopentyl-4,7-dimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 6497182
6-cyclohexyl-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 4885633
6-cyclopentyl-4,7-dimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 6463293
4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 6485051
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 7520727
benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 42536415
benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16615739
ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16615225
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6463028
8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione
CID 69302777
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione (CID 6492610) is 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1C1CCCCC1.
What is the InChIKey of 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is KBBAACYPLPKYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-13-26-19-20(24-22(26)28(15)17-11-7-4-8-12-17)25(2)23(31)27(21(19)30)14-18(29)16-9-5-3-6-10-16/h3,5-6,9-10,13,17H,4,7-8,11-12,14H2,1-2H3.
What are the key properties of 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione?
6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 419.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6492610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).