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

C23H31N5O3 — CID 7011129

IUPAC(7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)cc1
InChIInChI=1S/C23H31N5O3/c1-6-31-18-9-7-17(8-10-18)27-13-16(4)14-28-19-20(24-22(27)28)25(5)23(30)26(21(19)29)12-11-15(2)3/h7-10,15-16H,6,11-14H2,1-5H3/t16-/m1/s1
InChIKeyYHYPVMDCLFYNDT-MRXNPFEDSA-N
MW425.53 g/mol
LogP3.13
Rot. Bonds6

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

(7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7011129) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID7011129
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)cc1
InChIInChI=1S/C23H31N5O3/c1-6-31-18-9-7-17(8-10-18)27-13-16(4)14-28-19-20(24-22(27)28)25(5)23(30)26(21(19)29)12-11-15(2)3/h7-10,15-16H,6,11-14H2,1-5H3/t16-/m1/s1
InChIKeyYHYPVMDCLFYNDT-MRXNPFEDSA-N
XLogP3.13
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3397508
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7008904
(7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51450859
(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011211
(7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106212
(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
9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3295630
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151462
(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7006262
3-(2-ethoxyethyl)-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4859272
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-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16620558

Frequently Asked Questions

What is the IUPAC name of (7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7011129) is (7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)cc1.
What is the InChIKey of (7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is YHYPVMDCLFYNDT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-6-31-18-9-7-17(8-10-18)27-13-16(4)14-28-19-20(24-22(27)28)25(5)23(30)26(21(19)29)12-11-15(2)3/h7-10,15-16H,6,11-14H2,1-5H3/t16-/m1/s1.
What are the key properties of (7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 425.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7011129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).