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

C12H13ClN4O — CID 170182696

IUPAC1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine
SMILESClc1nnc(NCC2CCCO2)c2cnccc12
InChIInChI=1S/C12H13ClN4O/c13-11-9-3-4-14-7-10(9)12(17-16-11)15-6-8-2-1-5-18-8/h3-4,7-8H,1-2,5-6H2,(H,15,17)
InChIKeyMKLXTLUHQRXENB-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.27
Rot. Bonds3

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

1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine (PubChem CID 170182696) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine
PubChem CID170182696
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine
SMILESClc1nnc(NCC2CCCO2)c2cnccc12
InChIInChI=1S/C12H13ClN4O/c13-11-9-3-4-14-7-10(9)12(17-16-11)15-6-8-2-1-5-18-8/h3-4,7-8H,1-2,5-6H2,(H,15,17)
InChIKeyMKLXTLUHQRXENB-UHFFFAOYSA-N
XLogP2.27
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine (CID 170182696) is 1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine is Clc1nnc(NCC2CCCO2)c2cnccc12.
What is the InChIKey of 1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is MKLXTLUHQRXENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-11-9-3-4-14-7-10(9)12(17-16-11)15-6-8-2-1-5-18-8/h3-4,7-8H,1-2,5-6H2,(H,15,17).
What are the key properties of 1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine?
1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 264.72 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 170182696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).