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

C18H14BrN7OS — CID 19145981

IUPACN'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(Br)cc2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H14BrN7OS/c19-11-7-5-10(6-8-11)17(27)26-25-16-14(20)15(21-9-22-16)24-18-23-12-3-1-2-4-13(12)28-18/h1-9H,20H2,(H,26,27)(H2,21,22,23,24,25)
InChIKeyHRRMICZHOYCKOL-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.93
Rot. Bonds5

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

N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide (PubChem CID 19145981) has the molecular formula C18H14BrN7OS and a molecular weight of 456.33 g/mol. Its IUPAC name is N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
PubChem CID19145981
Molecular FormulaC18H14BrN7OS
Molecular Weight456.33 g/mol
Exact Mass455.02
IUPAC NameN'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(Br)cc2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H14BrN7OS/c19-11-7-5-10(6-8-11)17(27)26-25-16-14(20)15(21-9-22-16)24-18-23-12-3-1-2-4-13(12)28-18/h1-9H,20H2,(H,26,27)(H2,21,22,23,24,25)
InChIKeyHRRMICZHOYCKOL-UHFFFAOYSA-N
XLogP3.93
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.93
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-[(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]-4-methoxybenzohydrazide
CID 19150094
4-N-(1,3-benzothiazol-2-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 19146005
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
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19150088
4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145540
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19149613
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22528545
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22528538
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149616

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide (CID 19145981) is N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide is Nc1c(NNC(=O)c2ccc(Br)cc2)ncnc1Nc1nc2ccccc2s1.
What is the InChIKey of N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide?
The InChIKey is HRRMICZHOYCKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN7OS/c19-11-7-5-10(6-8-11)17(27)26-25-16-14(20)15(21-9-22-16)24-18-23-12-3-1-2-4-13(12)28-18/h1-9H,20H2,(H,26,27)(H2,21,22,23,24,25).
What are the key properties of N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide?
N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide has a molecular weight of 456.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide is sourced from PubChem (CID 19145981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).