(3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile

C15H15N5O2 — CID 144719937

IUPAC(3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C/C(=C\C(=C)C#N)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H15N5O2/c1-5-10(6-9(2)8-16)7-11-17-12-13(18-11)19(3)15(22)20(4)14(12)21/h5-6H,1-2,7H2,3-4H3,(H,17,18)/b10-6+
InChIKeyXTHLNALMUOFRDA-UXBLZVDNSA-N
MW297.32 g/mol
LogP0.69
Rot. Bonds4

About (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile

(3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile (PubChem CID 144719937) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile
PubChem CID144719937
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name(3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C/C(=C\C(=C)C#N)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H15N5O2/c1-5-10(6-9(2)8-16)7-11-17-12-13(18-11)19(3)15(22)20(4)14(12)21/h5-6H,1-2,7H2,3-4H3,(H,17,18)/b10-6+
InChIKeyXTHLNALMUOFRDA-UXBLZVDNSA-N
XLogP0.69
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
CID 3957507
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113
1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
CID 5380636
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile (CID 144719937) is (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile is C=C/C(=C\C(=C)C#N)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is XTHLNALMUOFRDA-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-5-10(6-9(2)8-16)7-11-17-12-13(18-11)19(3)15(22)20(4)14(12)21/h5-6H,1-2,7H2,3-4H3,(H,17,18)/b10-6+.
What are the key properties of (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile?
(3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 297.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 144719937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).