4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine

C17H13N7O3 — CID 6539387

IUPAC4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
SMILESCOc1ccc2c(-c3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)cnn2n1
InChIInChI=1S/C17H13N7O3/c1-27-16-7-6-15-13(10-19-23(15)22-16)14-8-9-18-17(21-14)20-11-2-4-12(5-3-11)24(25)26/h2-10H,1H3,(H,18,20,21)
InChIKeyRBHCYWNSENRQLN-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.85
Rot. Bonds5

About 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine

4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine (PubChem CID 6539387) has the molecular formula C17H13N7O3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
PubChem CID6539387
Molecular FormulaC17H13N7O3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
SMILESCOc1ccc2c(-c3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)cnn2n1
InChIInChI=1S/C17H13N7O3/c1-27-16-7-6-15-13(10-19-23(15)22-16)14-8-9-18-17(21-14)20-11-2-4-12(5-3-11)24(25)26/h2-10H,1H3,(H,18,20,21)
InChIKeyRBHCYWNSENRQLN-UHFFFAOYSA-N
XLogP2.85
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Sgc-clk-1
CID 6539389
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 33
CID 6539375
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Sdccggsk-0000152.P001
CID 11163861
Pyrazolopyridazine 2
CID 6539367
Pyrazolo[1,5-b]pyridazine deriv. 39
CID 6539381
Pyrazolo[1,5-b]pyridazine deriv. 40
CID 6539382
Pyrazolo[1,5-b]pyridazine deriv. 41
CID 6539383
Pyrazolo[1,5-b]pyridazine deriv. 42
CID 6539384

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine (CID 6539387) is 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine is COc1ccc2c(-c3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)cnn2n1.
What is the InChIKey of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
The InChIKey is RBHCYWNSENRQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O3/c1-27-16-7-6-15-13(10-19-23(15)22-16)14-8-9-18-17(21-14)20-11-2-4-12(5-3-11)24(25)26/h2-10H,1H3,(H,18,20,21).
What are the key properties of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine has a molecular weight of 363.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 6539387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).