methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate

C18H18N4O5 — CID 1085491

IUPACmethyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate
SMILESC=CCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18N4O5/c1-5-10-22-13-14(20(2)18(25)21(3)15(13)23)19-17(22)27-12-8-6-11(7-9-12)16(24)26-4/h5-9H,1,10H2,2-4H3
InChIKeyKBPCDBABQVWNFH-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.20
Rot. Bonds5

About methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate

methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate (PubChem CID 1085491) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate
PubChem CID1085491
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Namemethyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate
SMILESC=CCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18N4O5/c1-5-10-22-13-14(20(2)18(25)21(3)15(13)23)19-17(22)27-12-8-6-11(7-9-12)16(24)26-4/h5-9H,1,10H2,2-4H3
InChIKeyKBPCDBABQVWNFH-UHFFFAOYSA-N
XLogP1.20
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-7-methyl-, (E)-
CID 6448862
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448779
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448781
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448854
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-(111C)methyl-1,3-dipropylpurine-2,6-dione
CID 5462119
8-(3-Methoxybenzyloxy)caffeine
CID 658198
Istradefylline Impurity 2
CID 198792

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate?
The IUPAC name of methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate (CID 1085491) is methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate?
The canonical SMILES for methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate is C=CCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate?
The InChIKey is KBPCDBABQVWNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-5-10-22-13-14(20(2)18(25)21(3)15(13)23)19-17(22)27-12-8-6-11(7-9-12)16(24)26-4/h5-9H,1,10H2,2-4H3.
What are the key properties of methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate?
methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate has a molecular weight of 370.37 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzoate is sourced from PubChem (CID 1085491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).