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

C20H20N6O4 — CID 19146496

IUPACN'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C20H20N6O4/c1-28-14-5-3-2-4-13(14)20(27)26-25-19-17(21)18(22-11-23-19)24-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10-11H,8-9,21H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyQFVOBVPXNHWBDM-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.34
Rot. Bonds6

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

N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide (PubChem CID 19146496) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide
PubChem CID19146496
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC NameN'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C20H20N6O4/c1-28-14-5-3-2-4-13(14)20(27)26-25-19-17(21)18(22-11-23-19)24-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10-11H,8-9,21H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyQFVOBVPXNHWBDM-UHFFFAOYSA-N
XLogP2.34
TPSA132.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.34
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-phenylhydrazinyl)pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 19144360
N'-(5-amino-6-chloropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 23477575
N'-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 19151506
N'-(5-amino-6-morpholin-4-ylpyrimidin-4-yl)-2-methoxybenzohydrazide
CID 19137718
N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22542161
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22542231
N'-(5-amino-6-ethoxypyrimidin-4-yl)-2-methoxybenzohydrazide
CID 19151456
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-(3-methylbutylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 19151468
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide?
The IUPAC name of N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide (CID 19146496) is N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide is COc1ccccc1C(=O)NNc1ncnc(Nc2ccc3c(c2)OCCO3)c1N.
What is the InChIKey of N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide?
The InChIKey is QFVOBVPXNHWBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-28-14-5-3-2-4-13(14)20(27)26-25-19-17(21)18(22-11-23-19)24-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10-11H,8-9,21H2,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide?
N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide has a molecular weight of 408.42 g/mol, XLogP of 2.34, 6 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-methoxybenzohydrazide is sourced from PubChem (CID 19146496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).