1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine

C18H17ClN4O — CID 164754377

IUPAC1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine
SMILESClc1ccc(-c2nnc(NCC3CCCO3)c3cnccc23)cc1
InChIInChI=1S/C18H17ClN4O/c19-13-5-3-12(4-6-13)17-15-7-8-20-11-16(15)18(23-22-17)21-10-14-2-1-9-24-14/h3-8,11,14H,1-2,9-10H2,(H,21,23)
InChIKeyCWKRBIAXTXXNBA-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.94
Rot. Bonds4

About 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine

1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine (PubChem CID 164754377) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine
PubChem CID164754377
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine
SMILESClc1ccc(-c2nnc(NCC3CCCO3)c3cnccc23)cc1
InChIInChI=1S/C18H17ClN4O/c19-13-5-3-12(4-6-13)17-15-7-8-20-11-16(15)18(23-22-17)21-10-14-2-1-9-24-14/h3-8,11,14H,1-2,9-10H2,(H,21,23)
InChIKeyCWKRBIAXTXXNBA-UHFFFAOYSA-N
XLogP3.94
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine (CID 164754377) is 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine is Clc1ccc(-c2nnc(NCC3CCCO3)c3cnccc23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is CWKRBIAXTXXNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-13-5-3-12(4-6-13)17-15-7-8-20-11-16(15)18(23-22-17)21-10-14-2-1-9-24-14/h3-8,11,14H,1-2,9-10H2,(H,21,23).
What are the key properties of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine?
1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 340.81 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 164754377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).