N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide

C18H17N7O3 — CID 22542620

IUPACN'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1NNC(=O)c1cccnc1
InChIInChI=1S/C18H17N7O3/c19-15-16(21-7-11-3-4-13-14(6-11)28-10-27-13)22-9-23-17(15)24-25-18(26)12-2-1-5-20-8-12/h1-6,8-9H,7,10,19H2,(H,25,26)(H2,21,22,23,24)
InChIKeyGXIPSZBCIOSBMM-UHFFFAOYSA-N
MW379.38 g/mol
LogP1.55
Rot. Bonds6

About N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide

N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide (PubChem CID 22542620) has the molecular formula C18H17N7O3 and a molecular weight of 379.38 g/mol. Its IUPAC name is N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
PubChem CID22542620
Molecular FormulaC18H17N7O3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC NameN'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1NNC(=O)c1cccnc1
InChIInChI=1S/C18H17N7O3/c19-15-16(21-7-11-3-4-13-14(6-11)28-10-27-13)22-9-23-17(15)24-25-18(26)12-2-1-5-20-8-12/h1-6,8-9H,7,10,19H2,(H,25,26)(H2,21,22,23,24)
InChIKeyGXIPSZBCIOSBMM-UHFFFAOYSA-N
XLogP1.55
TPSA136.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.55
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-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22542619
N'-[5-amino-6-[2-(pyridine-3-carbonyl)hydrazinyl]pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19151889
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 22542643
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]pyridine-3-carboxamide
CID 112982804
N'-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22542842
N'-[5-amino-6-(butylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19134894
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22542627
N'-[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19151902
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
N'-[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19151895
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
N'-[5-amino-6-[2-(4-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19151134

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide?
The IUPAC name of N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide (CID 22542620) is N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide?
The canonical SMILES for N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide is Nc1c(NCc2ccc3c(c2)OCO3)ncnc1NNC(=O)c1cccnc1.
What is the InChIKey of N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide?
The InChIKey is GXIPSZBCIOSBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3/c19-15-16(21-7-11-3-4-13-14(6-11)28-10-27-13)22-9-23-17(15)24-25-18(26)12-2-1-5-20-8-12/h1-6,8-9H,7,10,19H2,(H,25,26)(H2,21,22,23,24).
What are the key properties of N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide?
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide has a molecular weight of 379.38 g/mol, XLogP of 1.55, 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-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide is sourced from PubChem (CID 22542620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).