9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C20H24ClN5O4 — CID 16811666

IUPAC9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C20H24ClN5O4/c1-4-30-11-10-26-18(27)16-17(23(2)20(26)28)22-19-24(8-5-9-25(16)19)13-6-7-15(29-3)14(21)12-13/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyNRGZWPLAKHDRHT-UHFFFAOYSA-N
MW433.90 g/mol
LogP2.14
Rot. Bonds6

About 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16811666) has the molecular formula C20H24ClN5O4 and a molecular weight of 433.90 g/mol. Its IUPAC name is 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16811666
Molecular FormulaC20H24ClN5O4
Molecular Weight433.90 g/mol
Exact Mass433.15
IUPAC Name9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C20H24ClN5O4/c1-4-30-11-10-26-18(27)16-17(23(2)20(26)28)22-19-24(8-5-9-25(16)19)13-6-7-15(29-3)14(21)12-13/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyNRGZWPLAKHDRHT-UHFFFAOYSA-N
XLogP2.14
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 6497132
3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3733499
9-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5151884
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 7586062
6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16813360
9-(4-methoxyphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3790846
9-(3,4-dimethylphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3702927
9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41366273
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
9-(3,4-dimethylphenyl)-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3383441
(7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40500114
3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 44903828

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16811666) is 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is NRGZWPLAKHDRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O4/c1-4-30-11-10-26-18(27)16-17(23(2)20(26)28)22-19-24(8-5-9-25(16)19)13-6-7-15(29-3)14(21)12-13/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 433.90 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16811666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).