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

C18H17BrN6O — CID 19148592

IUPACN'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2N)cc1
InChIInChI=1S/C18H17BrN6O/c1-11-6-8-12(9-7-11)23-16-15(20)17(22-10-21-16)24-25-18(26)13-4-2-3-5-14(13)19/h2-10H,20H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyFWKLBJXTBQXFGK-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.63
Rot. Bonds5

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

N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide (PubChem CID 19148592) has the molecular formula C18H17BrN6O and a molecular weight of 413.28 g/mol. Its IUPAC name is N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
PubChem CID19148592
Molecular FormulaC18H17BrN6O
Molecular Weight413.28 g/mol
Exact Mass412.06
IUPAC NameN'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2N)cc1
InChIInChI=1S/C18H17BrN6O/c1-11-6-8-12(9-7-11)23-16-15(20)17(22-10-21-16)24-25-18(26)13-4-2-3-5-14(13)19/h2-10H,20H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyFWKLBJXTBQXFGK-UHFFFAOYSA-N
XLogP3.63
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.63
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-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19151410
N'-[5-amino-6-(4-methylphenyl)sulfanylpyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149902
N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19151374
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19148804
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149616
N'-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149808
N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19145054
N'-[5-amino-6-[2-(2-bromobenzoyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19151370
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 22541016
N'-(5-amino-6-propan-2-yloxypyrimidin-4-yl)-2-bromobenzohydrazide
CID 19151380
N'-[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19149115

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide (CID 19148592) is N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide is Cc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2N)cc1.
What is the InChIKey of N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide?
The InChIKey is FWKLBJXTBQXFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O/c1-11-6-8-12(9-7-11)23-16-15(20)17(22-10-21-16)24-25-18(26)13-4-2-3-5-14(13)19/h2-10H,20H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide?
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide has a molecular weight of 413.28 g/mol, XLogP of 3.63, 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-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide is sourced from PubChem (CID 19148592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).