N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide

C19H14ClF3N6O3 — CID 23479719

IUPACN'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClF3N6O3/c1-10-2-4-11(5-3-10)18(30)28-27-17-15(29(31)32)16(24-9-25-17)26-14-8-12(19(21,22)23)6-7-13(14)20/h2-9H,1H3,(H,28,30)(H2,24,25,26,27)
InChIKeyPKCFIWUNJFZKTE-UHFFFAOYSA-N
MW466.81 g/mol
LogP4.87
Rot. Bonds6

About N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide

N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (PubChem CID 23479719) has the molecular formula C19H14ClF3N6O3 and a molecular weight of 466.81 g/mol. Its IUPAC name is N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
PubChem CID23479719
Molecular FormulaC19H14ClF3N6O3
Molecular Weight466.81 g/mol
Exact Mass466.08
IUPAC NameN'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClF3N6O3/c1-10-2-4-11(5-3-10)18(30)28-27-17-15(29(31)32)16(24-9-25-17)26-14-8-12(19(21,22)23)6-7-13(14)20/h2-9H,1H3,(H,28,30)(H2,24,25,26,27)
InChIKeyPKCFIWUNJFZKTE-UHFFFAOYSA-N
XLogP4.87
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.81
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479723
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479602
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479681
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479098
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615

Frequently Asked Questions

What is the IUPAC name of N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (CID 23479719) is N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The InChIKey is PKCFIWUNJFZKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N6O3/c1-10-2-4-11(5-3-10)18(30)28-27-17-15(29(31)32)16(24-9-25-17)26-14-8-12(19(21,22)23)6-7-13(14)20/h2-9H,1H3,(H,28,30)(H2,24,25,26,27).
What are the key properties of N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide has a molecular weight of 466.81 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide is sourced from PubChem (CID 23479719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).