(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H27N5O3 — CID 51401632

IUPAC(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccccc2C)n(C)c1=O
InChIInChI=1S/C21H27N5O3/c1-5-29-11-10-24-19(27)17-18(23(4)21(24)28)22-20-25(12-14(2)13-26(17)20)16-9-7-6-8-15(16)3/h6-9,14H,5,10-13H2,1-4H3/t14-/m1/s1
InChIKeyLXJXTCJTPZWCDU-CQSZACIVSA-N
MW397.48 g/mol
LogP2.03
Rot. Bonds5

About (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 51401632) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID51401632
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccccc2C)n(C)c1=O
InChIInChI=1S/C21H27N5O3/c1-5-29-11-10-24-19(27)17-18(23(4)21(24)28)22-20-25(12-14(2)13-26(17)20)16-9-7-6-8-15(16)3/h6-9,14H,5,10-13H2,1-4H3/t14-/m1/s1
InChIKeyLXJXTCJTPZWCDU-CQSZACIVSA-N
XLogP2.03
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyethyl)-1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3996577
3-(2-ethoxyethyl)-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4859272
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16812121
(7S)-3-(2-ethoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011405
9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626627
(7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464581
2-ethyl-4-methyl-6-(2-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4894620
ethyl 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 51464607
(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929323
(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 25417049
9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162535
(7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011063

Frequently Asked Questions

What is the IUPAC name of (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 51401632) is (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccccc2C)n(C)c1=O.
What is the InChIKey of (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is LXJXTCJTPZWCDU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-5-29-11-10-24-19(27)17-18(23(4)21(24)28)22-20-25(12-14(2)13-26(17)20)16-9-7-6-8-15(16)3/h6-9,14H,5,10-13H2,1-4H3/t14-/m1/s1.
What are the key properties of (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 397.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 51401632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).