2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C25H27N5O2 — CID 168571268

IUPAC2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCOCc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C25H27N5O2/c1-2-3-4-8-15-32-18-20-13-11-19(12-14-20)17-27-30-25-28-23(21-9-6-5-7-10-21)22(16-26)24(31)29-25/h5-7,9-14,17H,2-4,8,15,18H2,1H3,(H2,28,29,30,31)
InChIKeyPWVSKQCEEFZTAS-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.85
Rot. Bonds11

About 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571268) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571268
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCOCc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C25H27N5O2/c1-2-3-4-8-15-32-18-20-13-11-19(12-14-20)17-27-30-25-28-23(21-9-6-5-7-10-21)22(16-26)24(31)29-25/h5-7,9-14,17H,2-4,8,15,18H2,1H3,(H2,28,29,30,31)
InChIKeyPWVSKQCEEFZTAS-UHFFFAOYSA-N
XLogP4.85
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990
2-[2-[[3-fluoro-4-(propoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571227
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571129
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[(4-fluoro-3-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571343
2-[2-[(4-hydroxy-3-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571552
2-[2-[(4-cyclobutylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572385
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
6-oxo-4-phenyl-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570803
2-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573372
2-[2-[[4-(4-chlorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571518

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571268) is 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCCCCCOCc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is PWVSKQCEEFZTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-3-4-8-15-32-18-20-13-11-19(12-14-20)17-27-30-25-28-23(21-9-6-5-7-10-21)22(16-26)24(31)29-25/h5-7,9-14,17H,2-4,8,15,18H2,1H3,(H2,28,29,30,31).
What are the key properties of 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).