N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide

C18H16ClFN6O — CID 19150738

IUPACN'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3ccc(F)c(Cl)c3)c2N)cc1
InChIInChI=1S/C18H16ClFN6O/c1-10-2-4-11(5-3-10)18(27)26-25-17-15(21)16(22-9-23-17)24-12-6-7-14(20)13(19)8-12/h2-9H,21H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyUEZZSMOHVYIUKZ-UHFFFAOYSA-N
MW386.82 g/mol
LogP3.66
Rot. Bonds5

About N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide

N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide (PubChem CID 19150738) has the molecular formula C18H16ClFN6O and a molecular weight of 386.82 g/mol. Its IUPAC name is N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
PubChem CID19150738
Molecular FormulaC18H16ClFN6O
Molecular Weight386.82 g/mol
Exact Mass386.11
IUPAC NameN'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3ccc(F)c(Cl)c3)c2N)cc1
InChIInChI=1S/C18H16ClFN6O/c1-10-2-4-11(5-3-10)18(27)26-25-17-15(21)16(22-9-23-17)24-12-6-7-14(20)13(19)8-12/h2-9H,21H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyUEZZSMOHVYIUKZ-UHFFFAOYSA-N
XLogP3.66
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.66
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-(3,5-dichloroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22545003
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584
N'-[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150707
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22541016
N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19151006
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19148800
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22546471
dimethyl 5-[[5-amino-6-[2-(4-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547683
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19150084

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide (CID 19150738) is N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNc2ncnc(Nc3ccc(F)c(Cl)c3)c2N)cc1.
What is the InChIKey of N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide?
The InChIKey is UEZZSMOHVYIUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O/c1-10-2-4-11(5-3-10)18(27)26-25-17-15(21)16(22-9-23-17)24-12-6-7-14(20)13(19)8-12/h2-9H,21H2,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide?
N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide has a molecular weight of 386.82 g/mol, XLogP of 3.66, 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-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide is sourced from PubChem (CID 19150738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).