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

C21H24ClN5O4 — CID 51464607

IUPACethyl 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
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O
InChIInChI=1S/C21H24ClN5O4/c1-5-31-16(28)11-27-19(29)17-18(24(4)21(27)30)23-20-25(9-12(2)10-26(17)20)15-8-6-7-14(22)13(15)3/h6-8,12H,5,9-11H2,1-4H3/t12-/m1/s1
InChIKeySOVGYNCHTOSBOJ-GFCCVEGCSA-N
MW445.91 g/mol
LogP2.21
Rot. Bonds4

About 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

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 (PubChem CID 51464607) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID51464607
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Nameethyl 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
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O
InChIInChI=1S/C21H24ClN5O4/c1-5-31-16(28)11-27-19(29)17-18(24(4)21(27)30)23-20-25(9-12(2)10-26(17)20)15-8-6-7-14(22)13(15)3/h6-8,12H,5,9-11H2,1-4H3/t12-/m1/s1
InChIKeySOVGYNCHTOSBOJ-GFCCVEGCSA-N
XLogP2.21
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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 7585856
9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16808213
ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 5172089
9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626974
methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 6484573
benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 3337981
methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 7011471
methyl 2-[(7R)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 7011470
2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 3162547
(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51401632
methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 7151409
ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 16613908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is SOVGYNCHTOSBOJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c1-5-31-16(28)11-27-19(29)17-18(24(4)21(27)30)23-20-25(9-12(2)10-26(17)20)15-8-6-7-14(22)13(15)3/h6-8,12H,5,9-11H2,1-4H3/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 445.91 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51464607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).