3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H27N5O4 — CID 7585966

IUPAC3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(nc3n2CCCN3c2cc(OC)ccc2OC)n(C)c1=O
InChIInChI=1S/C21H27N5O4/c1-5-6-10-26-19(27)17-18(23(2)21(26)28)22-20-24(11-7-12-25(17)20)15-13-14(29-3)8-9-16(15)30-4/h8-9,13H,5-7,10-12H2,1-4H3
InChIKeyPQUWSYRPEVIKAD-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.26
Rot. Bonds6

About 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7585966) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID7585966
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(nc3n2CCCN3c2cc(OC)ccc2OC)n(C)c1=O
InChIInChI=1S/C21H27N5O4/c1-5-6-10-26-19(27)17-18(23(2)21(26)28)22-20-24(11-7-12-25(17)20)15-13-14(29-3)8-9-16(15)30-4/h8-9,13H,5-7,10-12H2,1-4H3
InChIKeyPQUWSYRPEVIKAD-UHFFFAOYSA-N
XLogP2.26
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

9-(2,5-dimethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 6497140
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 7586062
9-(4-methoxyphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3790846
9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7585977
9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4907452
(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464610
6-(4-methoxyphenyl)-4-methyl-2-octyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3097602
9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16811682
6-(2,4-dimethoxyphenyl)-4-methyl-2-(3-phenylpropyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 666926
9-(3,4-dimethylphenyl)-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3383441
(7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7585997
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 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7585966) is 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(nc3n2CCCN3c2cc(OC)ccc2OC)n(C)c1=O.
What is the InChIKey of 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is PQUWSYRPEVIKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-5-6-10-26-19(27)17-18(23(2)21(26)28)22-20-24(11-7-12-25(17)20)15-13-14(29-3)8-9-16(15)30-4/h8-9,13H,5-7,10-12H2,1-4H3.
What are the key properties of 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 413.48 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9-(2,5-dimethoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7585966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).