N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

C20H18Cl2N6O4 — CID 19146509

IUPACN'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESNc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18Cl2N6O4/c21-11-1-3-14(13(22)7-11)32-9-17(29)27-28-20-18(23)19(24-10-25-20)26-12-2-4-15-16(8-12)31-6-5-30-15/h1-4,7-8,10H,5-6,9,23H2,(H,27,29)(H2,24,25,26,28)
InChIKeyQTIBJECDHVCCQV-UHFFFAOYSA-N
MW477.31 g/mol
LogP3.40
Rot. Bonds7

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

N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 19146509) has the molecular formula C20H18Cl2N6O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
PubChem CID19146509
Molecular FormulaC20H18Cl2N6O4
Molecular Weight477.31 g/mol
Exact Mass476.08
IUPAC NameN'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESNc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18Cl2N6O4/c21-11-1-3-14(13(22)7-11)32-9-17(29)27-28-20-18(23)19(24-10-25-20)26-12-2-4-15-16(8-12)31-6-5-30-15/h1-4,7-8,10H,5-6,9,23H2,(H,27,29)(H2,24,25,26,28)
InChIKeyQTIBJECDHVCCQV-UHFFFAOYSA-N
XLogP3.40
TPSA132.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 53.40
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-(2,5-dichloroanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19146758
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22542627
N'-[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19152376
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19149232
N'-[5-amino-6-(ethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19135292
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 17375539
2-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 4826482
N'-[5-amino-6-(diethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136818
N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19147244
N'-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19137364
N'-[5-amino-6-(benzylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136254
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22532988

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The IUPAC name of N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 19146509) is N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.
What is the SMILES notation for N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The canonical SMILES for N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is Nc1c(NNC(=O)COc2ccc(Cl)cc2Cl)ncnc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The InChIKey is QTIBJECDHVCCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O4/c21-11-1-3-14(13(22)7-11)32-9-17(29)27-28-20-18(23)19(24-10-25-20)26-12-2-4-15-16(8-12)31-6-5-30-15/h1-4,7-8,10H,5-6,9,23H2,(H,27,29)(H2,24,25,26,28).
What are the key properties of N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 477.31 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 19146509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).