5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C18H24N4O3 — CID 135421701

IUPAC5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(N/N=C/c2ccc(OC)c(OC)c2)[nH]c1=O
InChIInChI=1S/C18H24N4O3/c1-5-6-7-14-12(2)20-18(21-17(14)23)22-19-11-13-8-9-15(24-3)16(10-13)25-4/h8-11H,5-7H2,1-4H3,(H2,20,21,22,23)/b19-11+
InChIKeyILJSRSHBYVJSLF-YBFXNURJSA-N
MW344.42 g/mol
LogP2.88
Rot. Bonds8

About 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135421701) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135421701
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(N/N=C/c2ccc(OC)c(OC)c2)[nH]c1=O
InChIInChI=1S/C18H24N4O3/c1-5-6-7-14-12(2)20-18(21-17(14)23)22-19-11-13-8-9-15(24-3)16(10-13)25-4/h8-11H,5-7H2,1-4H3,(H2,20,21,22,23)/b19-11+
InChIKeyILJSRSHBYVJSLF-YBFXNURJSA-N
XLogP2.88
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135421701) is 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is CCCCc1c(C)nc(N/N=C/c2ccc(OC)c(OC)c2)[nH]c1=O.
What is the InChIKey of 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ILJSRSHBYVJSLF-YBFXNURJSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-5-6-7-14-12(2)20-18(21-17(14)23)22-19-11-13-8-9-15(24-3)16(10-13)25-4/h8-11H,5-7H2,1-4H3,(H2,20,21,22,23)/b19-11+.
What are the key properties of 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 344.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135421701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).