N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide

C18H13Cl2F3N6O — CID 22545648

IUPACN'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(Cl)cc2Cl)ncnc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13Cl2F3N6O/c19-9-5-6-10(12(20)7-9)17(30)29-28-16-14(24)15(25-8-26-16)27-13-4-2-1-3-11(13)18(21,22)23/h1-8H,24H2,(H,29,30)(H2,25,26,27,28)
InChIKeyNBEJPXFNFQZHAI-UHFFFAOYSA-N
MW457.24 g/mol
LogP4.88
Rot. Bonds5

About N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide

N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide (PubChem CID 22545648) has the molecular formula C18H13Cl2F3N6O and a molecular weight of 457.24 g/mol. Its IUPAC name is N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
PubChem CID22545648
Molecular FormulaC18H13Cl2F3N6O
Molecular Weight457.24 g/mol
Exact Mass456.05
IUPAC NameN'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(Cl)cc2Cl)ncnc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13Cl2F3N6O/c19-9-5-6-10(12(20)7-9)17(30)29-28-16-14(24)15(25-8-26-16)27-13-4-2-1-3-11(13)18(21,22)23/h1-8H,24H2,(H,29,30)(H2,25,26,27,28)
InChIKeyNBEJPXFNFQZHAI-UHFFFAOYSA-N
XLogP4.88
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.24
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22545639
N'-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19151724
N'-[5-amino-6-(2-fluoroanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19145189
N'-[5-amino-6-[2-(2,2-diphenylacetyl)hydrazinyl]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19151677
N'-[5-amino-6-(propan-2-ylamino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19135671
N'-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149808
N'-[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19146738
N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22545649
N'-[5-amino-6-(4-propan-2-ylanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19134693
N'-[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22539627
N'-[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22547285
N'-[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22544373

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The IUPAC name of N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide (CID 22545648) is N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide is Nc1c(NNC(=O)c2ccc(Cl)cc2Cl)ncnc1Nc1ccccc1C(F)(F)F.
What is the InChIKey of N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The InChIKey is NBEJPXFNFQZHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N6O/c19-9-5-6-10(12(20)7-9)17(30)29-28-16-14(24)15(25-8-26-16)27-13-4-2-1-3-11(13)18(21,22)23/h1-8H,24H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide has a molecular weight of 457.24 g/mol, XLogP of 4.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide is sourced from PubChem (CID 22545648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).