3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride

C20H25Cl2N5O5 — CID 134114923

IUPAC3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OCCC(=O)O.Cl.Cl
InChIInChI=1S/C20H23N5O5.2ClH/c1-28-15-8-12(9-16(29-2)18(15)30-6-5-17(26)27)23-10-11-3-4-14-13(7-11)19(21)25-20(22)24-14;;/h3-4,7-9,23H,5-6,10H2,1-2H3,(H,26,27)(H4,21,22,24,25);2*1H
InChIKeyJWLPOYRJCWVCFJ-UHFFFAOYSA-N
MW486.36 g/mol
LogP3.12
Rot. Bonds9

About 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride

3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride (PubChem CID 134114923) has the molecular formula C20H25Cl2N5O5 and a molecular weight of 486.36 g/mol. Its IUPAC name is 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride
PubChem CID134114923
Molecular FormulaC20H25Cl2N5O5
Molecular Weight486.36 g/mol
Exact Mass485.12
IUPAC Name3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OCCC(=O)O.Cl.Cl
InChIInChI=1S/C20H23N5O5.2ClH/c1-28-15-8-12(9-16(29-2)18(15)30-6-5-17(26)27)23-10-11-3-4-14-13(7-11)19(21)25-20(22)24-14;;/h3-4,7-9,23H,5-6,10H2,1-2H3,(H,26,27)(H4,21,22,24,25);2*1H
InChIKeyJWLPOYRJCWVCFJ-UHFFFAOYSA-N
XLogP3.12
TPSA154.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride?
The IUPAC name of 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride (CID 134114923) is 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride is COc1cc(NCc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OCCC(=O)O.Cl.Cl.
What is the InChIKey of 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride?
The InChIKey is JWLPOYRJCWVCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5.2ClH/c1-28-15-8-12(9-16(29-2)18(15)30-6-5-17(26)27)23-10-11-3-4-14-13(7-11)19(21)25-20(22)24-14;;/h3-4,7-9,23H,5-6,10H2,1-2H3,(H,26,27)(H4,21,22,24,25);2*1H.
What are the key properties of 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride?
3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride has a molecular weight of 486.36 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride is sourced from PubChem (CID 134114923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).