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

C20H25N5O4 — CID 4898875

IUPAC9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1OC
InChIInChI=1S/C20H25N5O4/c1-22-17-16(18(26)23(2)20(22)27)25-10-5-9-24(19(25)21-17)11-8-13-6-7-14(28-3)15(12-13)29-4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyNVPCMICHUTXKJC-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.90
Rot. Bonds5

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

9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4898875) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID4898875
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1OC
InChIInChI=1S/C20H25N5O4/c1-22-17-16(18(26)23(2)20(22)27)25-10-5-9-24(19(25)21-17)11-8-13-6-7-14(28-3)15(12-13)29-4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyNVPCMICHUTXKJC-UHFFFAOYSA-N
XLogP0.90
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4898875) is 9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1OC.
What is the InChIKey of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is NVPCMICHUTXKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-22-17-16(18(26)23(2)20(22)27)25-10-5-9-24(19(25)21-17)11-8-13-6-7-14(28-3)15(12-13)29-4/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 399.45 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4898875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).