N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide

C20H22N6O — CID 22541016

IUPACN'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3cc(C)cc(C)c3)c2N)cc1
InChIInChI=1S/C20H22N6O/c1-12-4-6-15(7-5-12)20(27)26-25-19-17(21)18(22-11-23-19)24-16-9-13(2)8-14(3)10-16/h4-11H,21H2,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyITPNJMASFZTUBB-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.48
Rot. Bonds5

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

N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide (PubChem CID 22541016) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
PubChem CID22541016
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC NameN'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3cc(C)cc(C)c3)c2N)cc1
InChIInChI=1S/C20H22N6O/c1-12-4-6-15(7-5-12)20(27)26-25-19-17(21)18(22-11-23-19)24-16-9-13(2)8-14(3)10-16/h4-11H,21H2,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyITPNJMASFZTUBB-UHFFFAOYSA-N
XLogP3.48
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.48
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-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584
N'-[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22545003
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22541026
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-(2,4-dimethylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19143341
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19148592
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19148800
N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19148906
N-[4-[[5-amino-6-(2-benzoylhydrazinyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19150657
N'-[5-amino-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22543504

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide (CID 22541016) is N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNc2ncnc(Nc3cc(C)cc(C)c3)c2N)cc1.
What is the InChIKey of N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide?
The InChIKey is ITPNJMASFZTUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-12-4-6-15(7-5-12)20(27)26-25-19-17(21)18(22-11-23-19)24-16-9-13(2)8-14(3)10-16/h4-11H,21H2,1-3H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide?
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide has a molecular weight of 362.44 g/mol, XLogP of 3.48, 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-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide is sourced from PubChem (CID 22541016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).