7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione

C18H20N6O3 — CID 3123474

IUPAC7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCC=CCn1c(NN=C(C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H20N6O3/c1-4-5-10-24-14-15(23(3)18(27)20-16(14)26)19-17(24)22-21-11(2)12-6-8-13(25)9-7-12/h4-9,25H,10H2,1-3H3,(H,19,22)(H,20,26,27)
InChIKeyRLPITCVBHNUJFF-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.54
Rot. Bonds5

About 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione

7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 3123474) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID3123474
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCC=CCn1c(NN=C(C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H20N6O3/c1-4-5-10-24-14-15(23(3)18(27)20-16(14)26)19-17(24)22-21-11(2)12-6-8-13(25)9-7-12/h4-9,25H,10H2,1-3H3,(H,19,22)(H,20,26,27)
InChIKeyRLPITCVBHNUJFF-UHFFFAOYSA-N
XLogP1.54
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935
8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123520
7-[(4-fluorophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3500292
7-[(3-bromophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3834288
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3113060
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330
7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135630648
3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
CID 1420962

Frequently Asked Questions

What is the IUPAC name of 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 3123474) is 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is CC=CCn1c(NN=C(C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is RLPITCVBHNUJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-4-5-10-24-14-15(23(3)18(27)20-16(14)26)19-17(24)22-21-11(2)12-6-8-13(25)9-7-12/h4-9,25H,10H2,1-3H3,(H,19,22)(H,20,26,27).
What are the key properties of 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 368.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3123474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).