(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

C27H32N5O2+ — CID 2027027

IUPAC(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
SMILESCc1ccc(C)c(Cn2c(=O)c3c([nH]c4[n+]3C[C@@H](C)CN4c3ccc(C)c(C)c3)n(C)c2=O)c1
InChIInChI=1S/C27H31N5O2/c1-16-7-8-19(4)21(11-16)15-32-25(33)23-24(29(6)27(32)34)28-26-30(13-17(2)14-31(23)26)22-10-9-18(3)20(5)12-22/h7-12,17H,13-15H2,1-6H3/p+1/t17-/m0/s1
InChIKeyVATNXEMYWYDXAG-KRWDZBQOSA-O
MW458.59 g/mol
LogP3.39
Rot. Bonds3

About (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

(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 (PubChem CID 2027027) has the molecular formula C27H32N5O2+ and a molecular weight of 458.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2027027
Molecular FormulaC27H32N5O2+
Molecular Weight458.59 g/mol
Exact Mass458.26
IUPAC Name(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
SMILESCc1ccc(C)c(Cn2c(=O)c3c([nH]c4[n+]3C[C@@H](C)CN4c3ccc(C)c(C)c3)n(C)c2=O)c1
InChIInChI=1S/C27H31N5O2/c1-16-7-8-19(4)21(11-16)15-32-25(33)23-24(29(6)27(32)34)28-26-30(13-17(2)14-31(23)26)22-10-9-18(3)20(5)12-22/h7-12,17H,13-15H2,1-6H3/p+1/t17-/m0/s1
InChIKeyVATNXEMYWYDXAG-KRWDZBQOSA-O
XLogP3.39
TPSA66.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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)-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
(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
(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-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2015887
(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
9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2037071
(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40907005
6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione
CID 3321511
(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51453454
3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626394
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51450751
(7S)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40937449

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C)c(Cn2c(=O)c3c([nH]c4[n+]3C[C@@H](C)CN4c3ccc(C)c(C)c3)n(C)c2=O)c1.
What is the InChIKey of (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?
The InChIKey is VATNXEMYWYDXAG-KRWDZBQOSA-O. The full InChI is InChI=1S/C27H31N5O2/c1-16-7-8-19(4)21(11-16)15-32-25(33)23-24(29(6)27(32)34)28-26-30(13-17(2)14-31(23)26)22-10-9-18(3)20(5)12-22/h7-12,17H,13-15H2,1-6H3/p+1/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.59 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2027027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).