2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C24H25N5O3 — CID 168573084

IUPAC2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCC(C)Oc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc(OC(C)C)c1
InChIInChI=1S/C24H25N5O3/c1-15(2)31-19-10-17(11-20(12-19)32-16(3)4)14-26-29-24-27-22(18-8-6-5-7-9-18)21(13-25)23(30)28-24/h5-12,14-16H,1-4H3,(H2,27,28,29,30)
InChIKeyPVEBVTGMTOOYNB-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.33
Rot. Bonds8

About 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573084) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573084
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCC(C)Oc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc(OC(C)C)c1
InChIInChI=1S/C24H25N5O3/c1-15(2)31-19-10-17(11-20(12-19)32-16(3)4)14-26-29-24-27-22(18-8-6-5-7-9-18)21(13-25)23(30)28-24/h5-12,14-16H,1-4H3,(H2,27,28,29,30)
InChIKeyPVEBVTGMTOOYNB-UHFFFAOYSA-N
XLogP4.33
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.33
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-(difluoromethoxy)-5-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572183
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572214
2-[2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571418
2-[2-[[4-[1-(dimethylamino)ethyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571555
6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
6-oxo-4-phenyl-2-[2-[(3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573567
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573460
6-oxo-4-phenyl-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570803

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573084) is 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CC(C)Oc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc(OC(C)C)c1.
What is the InChIKey of 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is PVEBVTGMTOOYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15(2)31-19-10-17(11-20(12-19)32-16(3)4)14-26-29-24-27-22(18-8-6-5-7-9-18)21(13-25)23(30)28-24/h5-12,14-16H,1-4H3,(H2,27,28,29,30).
What are the key properties of 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).