2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C24H24N6O2 — CID 168573733

IUPAC2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1CN1CCCC1
InChIInChI=1S/C24H24N6O2/c1-32-21-10-9-17(13-19(21)16-30-11-5-6-12-30)15-26-29-24-27-22(18-7-3-2-4-8-18)20(14-25)23(31)28-24/h2-4,7-10,13,15H,5-6,11-12,16H2,1H3,(H2,27,28,29,31)
InChIKeyQGXCCTHZKVMMSX-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.36
Rot. Bonds7

About 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573733) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573733
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1CN1CCCC1
InChIInChI=1S/C24H24N6O2/c1-32-21-10-9-17(13-19(21)16-30-11-5-6-12-30)15-26-29-24-27-22(18-7-3-2-4-8-18)20(14-25)23(31)28-24/h2-4,7-10,13,15H,5-6,11-12,16H2,1H3,(H2,27,28,29,31)
InChIKeyQGXCCTHZKVMMSX-UHFFFAOYSA-N
XLogP3.36
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[2-[[3-[[di(propan-2-yl)amino]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572820
2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570959
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990
2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573195
2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571198
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572039
2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573308
2-[2-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573241
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573733) is 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1CN1CCCC1.
What is the InChIKey of 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is QGXCCTHZKVMMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-32-21-10-9-17(13-19(21)16-30-11-5-6-12-30)15-26-29-24-27-22(18-7-3-2-4-8-18)20(14-25)23(31)28-24/h2-4,7-10,13,15H,5-6,11-12,16H2,1H3,(H2,27,28,29,31).
What are the key properties of 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 428.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).