3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C20H22ClN5O2 — CID 44903828

IUPAC3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C20H22ClN5O2/c1-4-5-9-26-18(27)16-17(23(3)20(26)28)22-19-24(10-6-11-25(16)19)14-8-7-13(2)15(21)12-14/h4-5,7-8,12H,6,9-11H2,1-3H3/b5-4+
InChIKeyANXBUOZIDGWWEN-SNAWJCMRSA-N
MW399.88 g/mol
LogP2.98
Rot. Bonds3

About 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 44903828) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID44903828
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C20H22ClN5O2/c1-4-5-9-26-18(27)16-17(23(3)20(26)28)22-19-24(10-6-11-25(16)19)14-8-7-13(2)15(21)12-14/h4-5,7-8,12H,6,9-11H2,1-3H3/b5-4+
InChIKeyANXBUOZIDGWWEN-SNAWJCMRSA-N
XLogP2.98
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 44903828) is 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C/C=C/Cn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ANXBUOZIDGWWEN-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-4-5-9-26-18(27)16-17(23(3)20(26)28)22-19-24(10-6-11-25(16)19)14-8-7-13(2)15(21)12-14/h4-5,7-8,12H,6,9-11H2,1-3H3/b5-4+.
What are the key properties of 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 399.88 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 44903828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).