N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide

C20H19N7O2S — CID 19150094

IUPACN'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)cc1
InChIInChI=1S/C20H19N7O2S/c1-11-3-8-14-15(9-11)30-20(24-14)25-17-16(21)18(23-10-22-17)26-27-19(28)12-4-6-13(29-2)7-5-12/h3-10H,21H2,1-2H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyNFFKEBGREMNBPA-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.49
Rot. Bonds6

About N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide

N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide (PubChem CID 19150094) has the molecular formula C20H19N7O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide
PubChem CID19150094
Molecular FormulaC20H19N7O2S
Molecular Weight421.49 g/mol
Exact Mass421.13
IUPAC NameN'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)cc1
InChIInChI=1S/C20H19N7O2S/c1-11-3-8-14-15(9-11)30-20(24-14)25-17-16(21)18(23-10-22-17)26-27-19(28)12-4-6-13(29-2)7-5-12/h3-10H,21H2,1-2H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyNFFKEBGREMNBPA-UHFFFAOYSA-N
XLogP3.49
TPSA127.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19150084
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19150088
N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535170
N'-[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151744
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541931
6-(2-tert-butylhydrazinyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150109
N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19145981
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148258
N'-(5-amino-6-hydrazinylpyrimidin-4-yl)-4-methoxybenzohydrazide
CID 19150367
6-chloro-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 23477564
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19150122
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-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide (CID 19150094) is N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NNc2ncnc(Nc3nc4ccc(C)cc4s3)c2N)cc1.
What is the InChIKey of N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide?
The InChIKey is NFFKEBGREMNBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S/c1-11-3-8-14-15(9-11)30-20(24-14)25-17-16(21)18(23-10-22-17)26-27-19(28)12-4-6-13(29-2)7-5-12/h3-10H,21H2,1-2H3,(H,27,28)(H2,22,23,24,25,26).
What are the key properties of N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide?
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide has a molecular weight of 421.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide is sourced from PubChem (CID 19150094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).