N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

C20H18Cl2N6O4 — CID 22542627

IUPACN'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N6O4/c21-12-2-4-14(13(22)6-12)30-8-17(29)27-28-20-18(23)19(25-9-26-20)24-7-11-1-3-15-16(5-11)32-10-31-15/h1-6,9H,7-8,10,23H2,(H,27,29)(H2,24,25,26,28)
InChIKeySGFOVKQOZOSIOF-UHFFFAOYSA-N
MW477.31 g/mol
LogP3.23
Rot. Bonds8

About N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 22542627) has the molecular formula C20H18Cl2N6O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
PubChem CID22542627
Molecular FormulaC20H18Cl2N6O4
Molecular Weight477.31 g/mol
Exact Mass476.08
IUPAC NameN'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N6O4/c21-12-2-4-14(13(22)6-12)30-8-17(29)27-28-20-18(23)19(25-9-26-20)24-7-11-1-3-15-16(5-11)32-10-31-15/h1-6,9H,7-8,10,23H2,(H,27,29)(H2,24,25,26,28)
InChIKeySGFOVKQOZOSIOF-UHFFFAOYSA-N
XLogP3.23
TPSA132.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 53.23
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-(benzylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136254
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-(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-(butylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19134901
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22541725
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22542619
N'-[5-amino-6-(diethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136818
N'-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19137364
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22542620
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22542570
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-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The IUPAC name of N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 22542627) is N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.
What is the SMILES notation for N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The canonical SMILES for N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is Nc1c(NCc2ccc3c(c2)OCO3)ncnc1NNC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The InChIKey is SGFOVKQOZOSIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O4/c21-12-2-4-14(13(22)6-12)30-8-17(29)27-28-20-18(23)19(25-9-26-20)24-7-11-1-3-15-16(5-11)32-10-31-15/h1-6,9H,7-8,10,23H2,(H,27,29)(H2,24,25,26,28).
What are the key properties of N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 477.31 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 22542627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).