3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H27N5O4 — CID 6485463

IUPAC3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1N1CC(C)Cn2c1nc1c2c(=O)n(CCCO)c(=O)n1C
InChIInChI=1S/C21H27N5O4/c1-13-6-7-16(30-4)15(10-13)25-11-14(2)12-26-17-18(22-20(25)26)23(3)21(29)24(19(17)28)8-5-9-27/h6-7,10,14,27H,5,8-9,11-12H2,1-4H3
InChIKeyCDIBGRLGVAKSIJ-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.38
Rot. Bonds5

About 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 6485463) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID6485463
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1N1CC(C)Cn2c1nc1c2c(=O)n(CCCO)c(=O)n1C
InChIInChI=1S/C21H27N5O4/c1-13-6-7-16(30-4)15(10-13)25-11-14(2)12-26-17-18(22-20(25)26)23(3)21(29)24(19(17)28)8-5-9-27/h6-7,10,14,27H,5,8-9,11-12H2,1-4H3
InChIKeyCDIBGRLGVAKSIJ-UHFFFAOYSA-N
XLogP1.38
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 6485463) is 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(C)cc1N1CC(C)Cn2c1nc1c2c(=O)n(CCCO)c(=O)n1C.
What is the InChIKey of 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is CDIBGRLGVAKSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-13-6-7-16(30-4)15(10-13)25-11-14(2)12-26-17-18(22-20(25)26)23(3)21(29)24(19(17)28)8-5-9-27/h6-7,10,14,27H,5,8-9,11-12H2,1-4H3.
What are the key properties of 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 413.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 6485463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).