(7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

C22H30N5O2+ — CID 2015887

IUPAC(7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCCCn1c(=O)c2c([nH]c3[n+]2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O
InChIInChI=1S/C22H29N5O2/c1-5-7-12-25-20(28)18-19(24(4)22(25)29)23-21-26(13-15(3)14-27(18)21)17-10-8-16(6-2)9-11-17/h8-11,15H,5-7,12-14H2,1-4H3/p+1/t15-/m0/s1
InChIKeyIBSJHQSKFHNKMD-HNNXBMFYSA-O
MW396.52 g/mol
LogP2.47
Rot. Bonds5

About (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

(7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 2015887) has the molecular formula C22H30N5O2+ and a molecular weight of 396.52 g/mol. Its IUPAC name is (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name(7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID2015887
Molecular FormulaC22H30N5O2+
Molecular Weight396.52 g/mol
Exact Mass396.24
IUPAC Name(7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCCCn1c(=O)c2c([nH]c3[n+]2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O
InChIInChI=1S/C22H29N5O2/c1-5-7-12-25-20(28)18-19(24(4)22(25)29)23-21-26(13-15(3)14-27(18)21)17-10-8-16(6-2)9-11-17/h8-11,15H,5-7,12-14H2,1-4H3/p+1/t15-/m0/s1
InChIKeyIBSJHQSKFHNKMD-HNNXBMFYSA-O
XLogP2.47
TPSA66.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-1,7-dimethyl-9-(4-methylphenyl)-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2010181
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2015409
(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2030325
(7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2010900
(7S)-9-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2027027
9-(4-ethylphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4533249
3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2028962
(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51509409
(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011211
(7R)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011109
1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3267243
(7S)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011108

Frequently Asked Questions

What is the IUPAC name of (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 2015887) is (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CCCCn1c(=O)c2c([nH]c3[n+]2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O.
What is the InChIKey of (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is IBSJHQSKFHNKMD-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H29N5O2/c1-5-7-12-25-20(28)18-19(24(4)22(25)29)23-21-26(13-15(3)14-27(18)21)17-10-8-16(6-2)9-11-17/h8-11,15H,5-7,12-14H2,1-4H3/p+1/t15-/m0/s1.
What are the key properties of (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
(7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 396.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 2015887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).