5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride

C19H26Cl3N5O3 — CID 45006154

IUPAC5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.Cl.Cl.Cl
InChIInChI=1S/C19H23N5O3.3ClH/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;;;/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);3*1H
InChIKeyZNJRHEVYOYMEHR-UHFFFAOYSA-N
MW478.81 g/mol
LogP4.01
Rot. Bonds6

About 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride

5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride (PubChem CID 45006154) has the molecular formula C19H26Cl3N5O3 and a molecular weight of 478.81 g/mol. Its IUPAC name is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride.

Molecular Properties

Compound Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride
PubChem CID45006154
Molecular FormulaC19H26Cl3N5O3
Molecular Weight478.81 g/mol
Exact Mass477.11
IUPAC Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.Cl.Cl.Cl
InChIInChI=1S/C19H23N5O3.3ClH/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;;;/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);3*1H
InChIKeyZNJRHEVYOYMEHR-UHFFFAOYSA-N
XLogP4.01
TPSA117.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride?
The IUPAC name of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride (CID 45006154) is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride.
What is the SMILES notation for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride?
The canonical SMILES for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride is COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.Cl.Cl.Cl.
What is the InChIKey of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride?
The InChIKey is ZNJRHEVYOYMEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.3ClH/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;;;/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);3*1H.
What are the key properties of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride?
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride has a molecular weight of 478.81 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;trihydrochloride is sourced from PubChem (CID 45006154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).