N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

C17H14BrCl2N7O2 — CID 19147244

IUPACN'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESNc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1Nc1ccc(Br)cn1
InChIInChI=1S/C17H14BrCl2N7O2/c18-9-1-4-13(22-6-9)25-16-15(21)17(24-8-23-16)27-26-14(28)7-29-12-3-2-10(19)5-11(12)20/h1-6,8H,7,21H2,(H,26,28)(H2,22,23,24,25,27)
InChIKeyWBMPSBHDPVQEOE-UHFFFAOYSA-N
MW499.16 g/mol
LogP3.79
Rot. Bonds7

About N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 19147244) has the molecular formula C17H14BrCl2N7O2 and a molecular weight of 499.16 g/mol. Its IUPAC name is N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
PubChem CID19147244
Molecular FormulaC17H14BrCl2N7O2
Molecular Weight499.16 g/mol
Exact Mass496.98
IUPAC NameN'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESNc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1Nc1ccc(Br)cn1
InChIInChI=1S/C17H14BrCl2N7O2/c18-9-1-4-13(22-6-9)25-16-15(21)17(24-8-23-16)27-26-14(28)7-29-12-3-2-10(19)5-11(12)20/h1-6,8H,7,21H2,(H,26,28)(H2,22,23,24,25,27)
InChIKeyWBMPSBHDPVQEOE-UHFFFAOYSA-N
XLogP3.79
TPSA127.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.16
LogP ≤ 53.79
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-dichloroanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19146758
N'-[5-amino-6-(ethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19135292
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19149232
N'-[5-amino-6-(benzylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136254
N'-[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19152376
N'-[5-amino-6-(diethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136818
N'-[5-amino-6-(butylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19134901
N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19146509
N'-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19137364
N'-(5-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2,4-dichlorophenoxy)acetohydrazide
CID 135575699
N'-(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22543732
N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19141504

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The IUPAC name of N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 19147244) is N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.
What is the SMILES notation for N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The canonical SMILES for N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is Nc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1Nc1ccc(Br)cn1.
What is the InChIKey of N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The InChIKey is WBMPSBHDPVQEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2N7O2/c18-9-1-4-13(22-6-9)25-16-15(21)17(24-8-23-16)27-26-14(28)7-29-12-3-2-10(19)5-11(12)20/h1-6,8H,7,21H2,(H,26,28)(H2,22,23,24,25,27).
What are the key properties of N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 499.16 g/mol, XLogP of 3.79, 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-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 19147244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).