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

C12H13ClN4O — CID 164754416

IUPAC4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine
SMILESClc1nnc(NC[C@@H]2CCCO2)c2ccncc12
InChIInChI=1S/C12H13ClN4O/c13-11-10-7-14-4-3-9(10)12(17-16-11)15-6-8-2-1-5-18-8/h3-4,7-8H,1-2,5-6H2,(H,15,17)/t8-/m0/s1
InChIKeyMXNIUONPQKIDLG-QMMMGPOBSA-N
MW264.72 g/mol
LogP2.27
Rot. Bonds3

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

4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 164754416) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID164754416
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine
SMILESClc1nnc(NC[C@@H]2CCCO2)c2ccncc12
InChIInChI=1S/C12H13ClN4O/c13-11-10-7-14-4-3-9(10)12(17-16-11)15-6-8-2-1-5-18-8/h3-4,7-8H,1-2,5-6H2,(H,15,17)/t8-/m0/s1
InChIKeyMXNIUONPQKIDLG-QMMMGPOBSA-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 4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine (CID 164754416) is 4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine is Clc1nnc(NC[C@@H]2CCCO2)c2ccncc12.
What is the InChIKey of 4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is MXNIUONPQKIDLG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-11-10-7-14-4-3-9(10)12(17-16-11)15-6-8-2-1-5-18-8/h3-4,7-8H,1-2,5-6H2,(H,15,17)/t8-/m0/s1.
What are the key properties of 4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine?
4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-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 4-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 164754416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).