2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C19H14FN5O2 — CID 162668460

IUPAC2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3cccc(F)c3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H14FN5O2/c1-27-15-7-5-13(6-8-15)17-16(10-21)18(26)24-19(23-17)25-22-11-12-3-2-4-14(20)9-12/h2-9,11H,1H3,(H2,23,24,25,26)/b22-11+
InChIKeySRFDBCOCYYJXDI-SSDVNMTOSA-N
MW363.35 g/mol
LogP2.90
Rot. Bonds5

About 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 162668460) has the molecular formula C19H14FN5O2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID162668460
Molecular FormulaC19H14FN5O2
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3cccc(F)c3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H14FN5O2/c1-27-15-7-5-13(6-8-15)17-16(10-21)18(26)24-19(23-17)25-22-11-12-3-2-4-14(20)9-12/h2-9,11H,1H3,(H2,23,24,25,26)/b22-11+
InChIKeySRFDBCOCYYJXDI-SSDVNMTOSA-N
XLogP2.90
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'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 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 162668460) is 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N/N=C/c3cccc(F)c3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is SRFDBCOCYYJXDI-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H14FN5O2/c1-27-15-7-5-13(6-8-15)17-16(10-21)18(26)24-19(23-17)25-22-11-12-3-2-4-14(20)9-12/h2-9,11H,1H3,(H2,23,24,25,26)/b22-11+.
What are the key properties of 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 363.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 162668460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).