N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

C18H20N6O3S — CID 22543946

IUPACN'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1cccc(Nc2ncnc(NNS(=O)(=O)c3ccc(C)cc3)c2N)c1
InChIInChI=1S/C18H20N6O3S/c1-12-6-8-15(9-7-12)28(25,26)24-23-18-16(19)17(20-11-21-18)22-13-4-3-5-14(10-13)27-2/h3-11,24H,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyCFQIQOWWVPQBBD-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.42
Rot. Bonds7

About N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 22543946) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
PubChem CID22543946
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC NameN'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1cccc(Nc2ncnc(NNS(=O)(=O)c3ccc(C)cc3)c2N)c1
InChIInChI=1S/C18H20N6O3S/c1-12-6-8-15(9-7-12)28(25,26)24-23-18-16(19)17(20-11-21-18)22-13-4-3-5-14(10-13)27-2/h3-11,24H,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyCFQIQOWWVPQBBD-UHFFFAOYSA-N
XLogP2.42
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19148920
N'-(5-amino-6-phenoxypyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 19152106
6-(2-tert-butylhydrazinyl)-4-N-(3-methoxyphenyl)pyrimidine-4,5-diamine
CID 22543956
N'-[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19146999
N'-(7-methoxyquinazolin-4-yl)-4-methylbenzenesulfonohydrazide
CID 134868785
N'-[5-amino-6-(4-methylphenoxy)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19152107
6-chloro-4-N-(3-methoxyphenyl)pyrimidine-4,5-diamine
CID 11694491
N'-[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19147594
N'-[5-amino-6-(tert-butylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22540338
6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,5,6-triamine
CID 22543827
N'-[5-amino-6-(dimethylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19137000
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (CID 22543946) is N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is COc1cccc(Nc2ncnc(NNS(=O)(=O)c3ccc(C)cc3)c2N)c1.
What is the InChIKey of N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is CFQIQOWWVPQBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-12-6-8-15(9-7-12)28(25,26)24-23-18-16(19)17(20-11-21-18)22-13-4-3-5-14(10-13)27-2/h3-11,24H,19H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 400.46 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 22543946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).