8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione

C16H18N4O3 — CID 10757628

IUPAC8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccoc1)n2C
InChIInChI=1S/C16H18N4O3/c1-4-8-20-14-13(15(21)19(3)16(20)22)18(2)12(17-14)6-5-11-7-9-23-10-11/h5-7,9-10H,4,8H2,1-3H3/b6-5+
InChIKeyKLMHNVITGRMPNT-AATRIKPKSA-N
MW314.34 g/mol
LogP1.61
Rot. Bonds4

About 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione

8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione (PubChem CID 10757628) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione
PubChem CID10757628
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccoc1)n2C
InChIInChI=1S/C16H18N4O3/c1-4-8-20-14-13(15(21)19(3)16(20)22)18(2)12(17-14)6-5-11-7-9-23-10-11/h5-7,9-10H,4,8H2,1-3H3/b6-5+
InChIKeyKLMHNVITGRMPNT-AATRIKPKSA-N
XLogP1.61
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione with MolForge

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Related Compounds

8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 10854786
7-methyl-1,3-dipropyl-8-(2-thiophen-2-ylethenyl)purine-2,6-dione
CID 67567721
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione;ethene;3-ethyl-8-[(E)-2-(3-methoxy-4-methylphenyl)ethenyl]-1,7-dimethylpurine-2,6-dione
CID 159856248
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
8-[2-(4-methoxynaphthalen-1-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073693
8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
CID 71717928
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448976
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931
8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073663
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765
8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074188
1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione
CID 154943132

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione (CID 10757628) is 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione is CCCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccoc1)n2C.
What is the InChIKey of 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione?
The InChIKey is KLMHNVITGRMPNT-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-4-8-20-14-13(15(21)19(3)16(20)22)18(2)12(17-14)6-5-11-7-9-23-10-11/h5-7,9-10H,4,8H2,1-3H3/b6-5+.
What are the key properties of 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione?
8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione has a molecular weight of 314.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 10757628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).