2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C24H23N5O5 — CID 168572688

IUPAC2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1OCCC1OCCO1
InChIInChI=1S/C24H23N5O5/c1-31-19-9-5-8-17(22(19)34-11-10-20-32-12-13-33-20)15-26-29-24-27-21(16-6-3-2-4-7-16)18(14-25)23(30)28-24/h2-9,15,20H,10-13H2,1H3,(H2,27,28,29,30)
InChIKeyHEKFKRINNGMFKM-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.90
Rot. Bonds9

About 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572688) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572688
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1OCCC1OCCO1
InChIInChI=1S/C24H23N5O5/c1-31-19-9-5-8-17(22(19)34-11-10-20-32-12-13-33-20)15-26-29-24-27-21(16-6-3-2-4-7-16)18(14-25)23(30)28-24/h2-9,15,20H,10-13H2,1H3,(H2,27,28,29,30)
InChIKeyHEKFKRINNGMFKM-UHFFFAOYSA-N
XLogP2.90
TPSA130.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(3,5-dimethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572411
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 168572521
2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571732
[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 168571941
2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572558
2-[2-[[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572588
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-4-methoxyphenyl] methyl carbonate
CID 168572775
2-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573372
2-[2-[(3-cyano-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571849
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 168573183
6-oxo-4-phenyl-2-[2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573001
2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573034

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572688) is 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1OCCC1OCCO1.
What is the InChIKey of 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is HEKFKRINNGMFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-31-19-9-5-8-17(22(19)34-11-10-20-32-12-13-33-20)15-26-29-24-27-21(16-6-3-2-4-7-16)18(14-25)23(30)28-24/h2-9,15,20H,10-13H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 461.48 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).