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

C21H28N5O2+ — CID 2015409

IUPAC(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCCn1c(=O)c2c([nH]c3[n+]2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O
InChIInChI=1S/C21H27N5O2/c1-6-9-24-19(27)17-18(23(5)21(24)28)22-20-25(11-13(2)12-26(17)20)16-8-7-14(3)15(4)10-16/h7-8,10,13H,6,9,11-12H2,1-5H3/p+1/t13-/m0/s1
InChIKeyWSEPRTWKXMIFNX-ZDUSSCGKSA-O
MW382.49 g/mol
LogP2.13
Rot. Bonds3

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

(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 2015409) has the molecular formula C21H28N5O2+ and a molecular weight of 382.49 g/mol. Its IUPAC name is (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID2015409
Molecular FormulaC21H28N5O2+
Molecular Weight382.49 g/mol
Exact Mass382.22
IUPAC Name(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCCn1c(=O)c2c([nH]c3[n+]2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O
InChIInChI=1S/C21H27N5O2/c1-6-9-24-19(27)17-18(23(5)21(24)28)22-20-25(11-13(2)12-26(17)20)16-8-7-14(3)15(4)10-16/h7-8,10,13H,6,9,11-12H2,1-5H3/p+1/t13-/m0/s1
InChIKeyWSEPRTWKXMIFNX-ZDUSSCGKSA-O
XLogP2.13
TPSA66.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2027027
(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
(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
6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione
CID 3321511
(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 98213810
9-(3,4-dimethylphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3702927
3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2028962
(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892768
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
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 30264072

Frequently Asked Questions

What is the IUPAC name of (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of (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) is (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-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)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CCCn1c(=O)c2c([nH]c3[n+]2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O.
What is the InChIKey of (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is WSEPRTWKXMIFNX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C21H27N5O2/c1-6-9-24-19(27)17-18(23(5)21(24)28)22-20-25(11-13(2)12-26(17)20)16-8-7-14(3)15(4)10-16/h7-8,10,13H,6,9,11-12H2,1-5H3/p+1/t13-/m0/s1.
What are the key properties of (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 382.49 g/mol, XLogP of 2.13, 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)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 2015409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).