4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile

C12H10ClN5O — CID 52953381

IUPAC4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1c(NN)nc(-c2ccccc2Cl)c(C#N)c1=O
InChIInChI=1S/C12H10ClN5O/c1-18-11(19)8(6-14)10(16-12(18)17-15)7-4-2-3-5-9(7)13/h2-5H,15H2,1H3,(H,16,17)
InChIKeyWCLVTLHAAXFOQR-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.26
Rot. Bonds2

About 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile

4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 52953381) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
PubChem CID52953381
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1c(NN)nc(-c2ccccc2Cl)c(C#N)c1=O
InChIInChI=1S/C12H10ClN5O/c1-18-11(19)8(6-14)10(16-12(18)17-15)7-4-2-3-5-9(7)13/h2-5H,15H2,1H3,(H,16,17)
InChIKeyWCLVTLHAAXFOQR-UHFFFAOYSA-N
XLogP1.26
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
CID 666913
4-(4-Chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 405212
2-[(2-Chloro-6-fluorobenzyl)amino]-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 5134517
4-(2-Chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 53230858
4-(2-Fluorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 53230973
2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135912052
2-amino-4-(2-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135912061
US10975084, Example 11-65
CID 142324727
7-(2,4-Dichlorophenyl)-5-oxo-3-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 3005404
2-[2-(4-Chlorobenzylidene)hydrazino]-4-(4-chlorophenyl)-1-methyl-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 9572612
5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 25030998
2-[(2-chlorobenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
CID 1956392

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile (CID 52953381) is 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile is Cn1c(NN)nc(-c2ccccc2Cl)c(C#N)c1=O.
What is the InChIKey of 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is WCLVTLHAAXFOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-18-11(19)8(6-14)10(16-12(18)17-15)7-4-2-3-5-9(7)13/h2-5H,15H2,1H3,(H,16,17).
What are the key properties of 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile?
4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 275.70 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 52953381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).