N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide

C19H19BrN6O3 — CID 19142738

IUPACN'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide
SMILESCOc1ccc(OC)c(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2N)c1
InChIInChI=1S/C19H19BrN6O3/c1-28-13-7-8-15(29-2)14(9-13)24-17-16(21)18(23-10-22-17)25-26-19(27)11-3-5-12(20)6-4-11/h3-10H,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyJDIJKWMOEGJKSJ-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.34
Rot. Bonds7

About N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide

N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide (PubChem CID 19142738) has the molecular formula C19H19BrN6O3 and a molecular weight of 459.30 g/mol. Its IUPAC name is N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide
PubChem CID19142738
Molecular FormulaC19H19BrN6O3
Molecular Weight459.30 g/mol
Exact Mass458.07
IUPAC NameN'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide
SMILESCOc1ccc(OC)c(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2N)c1
InChIInChI=1S/C19H19BrN6O3/c1-28-13-7-8-15(29-2)14(9-13)24-17-16(21)18(23-10-22-17)25-26-19(27)11-3-5-12(20)6-4-11/h3-10H,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyJDIJKWMOEGJKSJ-UHFFFAOYSA-N
XLogP3.34
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.34
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-(2,5-dimethoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 19142733
N'-[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151744
N'-[5-amino-6-(2-fluoroanilino)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19145195
N'-(5-amino-6-hydrazinylpyrimidin-4-yl)-4-methoxybenzohydrazide
CID 19150367
N'-[5-amino-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22543504
4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid
CID 19151801
N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22545649
N'-[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19150447
N'-[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151807
4-N-(2,5-dimethoxyphenyl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19142678
N'-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151802
N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19148906

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide (CID 19142738) is N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide is COc1ccc(OC)c(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2N)c1.
What is the InChIKey of N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide?
The InChIKey is JDIJKWMOEGJKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O3/c1-28-13-7-8-15(29-2)14(9-13)24-17-16(21)18(23-10-22-17)25-26-19(27)11-3-5-12(20)6-4-11/h3-10H,21H2,1-2H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide?
N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide has a molecular weight of 459.30 g/mol, XLogP of 3.34, 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-(2,5-dimethoxyanilino)pyrimidin-4-yl]-4-bromobenzohydrazide is sourced from PubChem (CID 19142738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).