2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride

C21H21Cl2N7O3 — CID 155728635

IUPAC2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride
SMILESCc1cnc(-c2cc(OCC(=O)O)c3ncnc(NCc4ccc(C)nn4)c3c2)nc1.Cl.Cl
InChIInChI=1S/C21H19N7O3.2ClH/c1-12-7-22-20(23-8-12)14-5-16-19(17(6-14)31-10-18(29)30)25-11-26-21(16)24-9-15-4-3-13(2)27-28-15;;/h3-8,11H,9-10H2,1-2H3,(H,29,30)(H,24,25,26);2*1H
InChIKeyUELDKBXAUWNGDS-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.41
Rot. Bonds7

About 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride

2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride (PubChem CID 155728635) has the molecular formula C21H21Cl2N7O3 and a molecular weight of 490.35 g/mol. Its IUPAC name is 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride
PubChem CID155728635
Molecular FormulaC21H21Cl2N7O3
Molecular Weight490.35 g/mol
Exact Mass489.11
IUPAC Name2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride
SMILESCc1cnc(-c2cc(OCC(=O)O)c3ncnc(NCc4ccc(C)nn4)c3c2)nc1.Cl.Cl
InChIInChI=1S/C21H19N7O3.2ClH/c1-12-7-22-20(23-8-12)14-5-16-19(17(6-14)31-10-18(29)30)25-11-26-21(16)24-9-15-4-3-13(2)27-28-15;;/h3-8,11H,9-10H2,1-2H3,(H,29,30)(H,24,25,26);2*1H
InChIKeyUELDKBXAUWNGDS-UHFFFAOYSA-N
XLogP3.41
TPSA135.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride?
The IUPAC name of 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride (CID 155728635) is 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride?
The canonical SMILES for 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride is Cc1cnc(-c2cc(OCC(=O)O)c3ncnc(NCc4ccc(C)nn4)c3c2)nc1.Cl.Cl.
What is the InChIKey of 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride?
The InChIKey is UELDKBXAUWNGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3.2ClH/c1-12-7-22-20(23-8-12)14-5-16-19(17(6-14)31-10-18(29)30)25-11-26-21(16)24-9-15-4-3-13(2)27-28-15;;/h3-8,11H,9-10H2,1-2H3,(H,29,30)(H,24,25,26);2*1H.
What are the key properties of 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride?
2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride has a molecular weight of 490.35 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methylpyridazin-3-yl)methylamino]-6-(5-methylpyrimidin-2-yl)quinazolin-8-yl]oxyacetic acid;dihydrochloride is sourced from PubChem (CID 155728635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).