[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate

C18H15N5O3 — CID 135520018

IUPAC[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C18H15N5O3/c1-12-9-16(24)22-18(21-12)23-20-10-13-4-6-15(7-5-13)26-17(25)14-3-2-8-19-11-14/h2-11H,1H3,(H2,21,22,23,24)/b20-10+
InChIKeyABTZQJGJALODCB-KEBDBYFISA-N
MW349.35 g/mol
LogP2.14
Rot. Bonds5

About [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate

[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate (PubChem CID 135520018) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
PubChem CID135520018
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C18H15N5O3/c1-12-9-16(24)22-18(21-12)23-20-10-13-4-6-15(7-5-13)26-17(25)14-3-2-8-19-11-14/h2-11H,1H3,(H2,21,22,23,24)/b20-10+
InChIKeyABTZQJGJALODCB-KEBDBYFISA-N
XLogP2.14
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate (CID 135520018) is [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3cccnc3)cc2)n1.
What is the InChIKey of [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The InChIKey is ABTZQJGJALODCB-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15N5O3/c1-12-9-16(24)22-18(21-12)23-20-10-13-4-6-15(7-5-13)26-17(25)14-3-2-8-19-11-14/h2-11H,1H3,(H2,21,22,23,24)/b20-10+.
What are the key properties of [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate has a molecular weight of 349.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 135520018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).