2-methoxy-1,7-bis(prop-2-enyl)purin-6-one

C12H14N4O2 — CID 67822586

IUPAC2-methoxy-1,7-bis(prop-2-enyl)purin-6-one
SMILESC=CCn1c(OC)nc2ncn(CC=C)c2c1=O
InChIInChI=1S/C12H14N4O2/c1-4-6-15-8-13-10-9(15)11(17)16(7-5-2)12(14-10)18-3/h4-5,8H,1-2,6-7H2,3H3
InChIKeyGOPRJWWHQLZUJA-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.97
Rot. Bonds5

About 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one

2-methoxy-1,7-bis(prop-2-enyl)purin-6-one (PubChem CID 67822586) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one.

Molecular Properties

Compound Name2-methoxy-1,7-bis(prop-2-enyl)purin-6-one
PubChem CID67822586
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-methoxy-1,7-bis(prop-2-enyl)purin-6-one
SMILESC=CCn1c(OC)nc2ncn(CC=C)c2c1=O
InChIInChI=1S/C12H14N4O2/c1-4-6-15-8-13-10-9(15)11(17)16(7-5-2)12(14-10)18-3/h4-5,8H,1-2,6-7H2,3H3
InChIKeyGOPRJWWHQLZUJA-UHFFFAOYSA-N
XLogP0.97
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-prop-2-enylpurin-2-amine
CID 15673670
6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
CID 114585117
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
CID 46047023
3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047415
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione
CID 46060671
1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060743
1-[2-(4-methoxyphenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 78805030
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
CID 46061318
3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
CID 46047221

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one?
The IUPAC name of 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one (CID 67822586) is 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one.
What is the SMILES notation for 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one?
The canonical SMILES for 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one is C=CCn1c(OC)nc2ncn(CC=C)c2c1=O.
What is the InChIKey of 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one?
The InChIKey is GOPRJWWHQLZUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-4-6-15-8-13-10-9(15)11(17)16(7-5-2)12(14-10)18-3/h4-5,8H,1-2,6-7H2,3H3.
What are the key properties of 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one?
2-methoxy-1,7-bis(prop-2-enyl)purin-6-one has a molecular weight of 246.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,7-bis(prop-2-enyl)purin-6-one is sourced from PubChem (CID 67822586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).