N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide

C18H14ClF3N6O — CID 19151006

IUPACN'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(Cl)cc2)ncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N6O/c19-12-5-1-10(2-6-12)17(29)28-27-16-14(23)15(24-9-25-16)26-13-7-3-11(4-8-13)18(20,21)22/h1-9H,23H2,(H,28,29)(H2,24,25,26,27)
InChIKeySLYIRCNQDCDBQV-UHFFFAOYSA-N
MW422.80 g/mol
LogP4.23
Rot. Bonds5

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

N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide (PubChem CID 19151006) has the molecular formula C18H14ClF3N6O and a molecular weight of 422.80 g/mol. Its IUPAC name is N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
PubChem CID19151006
Molecular FormulaC18H14ClF3N6O
Molecular Weight422.80 g/mol
Exact Mass422.09
IUPAC NameN'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(Cl)cc2)ncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N6O/c19-12-5-1-10(2-6-12)17(29)28-27-16-14(23)15(24-9-25-16)26-13-7-3-11(4-8-13)18(20,21)22/h1-9H,23H2,(H,28,29)(H2,24,25,26,27)
InChIKeySLYIRCNQDCDBQV-UHFFFAOYSA-N
XLogP4.23
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19148800
N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22545639
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584
N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150738
N'-[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150707
dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547683
N'-[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19150984
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 22541316
N'-[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22545003
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid
CID 19151801
N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19148906

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide?
The IUPAC name of N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide (CID 19151006) is N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide is Nc1c(NNC(=O)c2ccc(Cl)cc2)ncnc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide?
The InChIKey is SLYIRCNQDCDBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O/c19-12-5-1-10(2-6-12)17(29)28-27-16-14(23)15(24-9-25-16)26-13-7-3-11(4-8-13)18(20,21)22/h1-9H,23H2,(H,28,29)(H2,24,25,26,27).
What are the key properties of N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide?
N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide has a molecular weight of 422.80 g/mol, XLogP of 4.23, 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-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide is sourced from PubChem (CID 19151006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).