1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C23H27N5O5 — CID 72697929

IUPAC1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(C)c1=O
InChIInChI=1S/C23H27N5O5/c1-6-9-28-21(29)18-20(25(2)23(28)30)24-22-26(10-7-11-27(18)22)12-8-15-13-16(31-3)19(33-5)17(14-15)32-4/h1,13-14H,7-12H2,2-5H3
InChIKeyMBNOCJYUIBWAQP-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.01
Rot. Bonds7

About 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 72697929) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID72697929
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(C)c1=O
InChIInChI=1S/C23H27N5O5/c1-6-9-28-21(29)18-20(25(2)23(28)30)24-22-26(10-7-11-27(18)22)12-8-15-13-16(31-3)19(33-5)17(14-15)32-4/h1,13-14H,7-12H2,2-5H3
InChIKeyMBNOCJYUIBWAQP-UHFFFAOYSA-N
XLogP1.01
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 72697929) is 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(C)c1=O.
What is the InChIKey of 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is MBNOCJYUIBWAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-6-9-28-21(29)18-20(25(2)23(28)30)24-22-26(10-7-11-27(18)22)12-8-15-13-16(31-3)19(33-5)17(14-15)32-4/h1,13-14H,7-12H2,2-5H3.
What are the key properties of 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 453.50 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 72697929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).