2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride

C21H25Cl2N5O — CID 69065347

IUPAC2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride
SMILESCN(C)CCCNc1nc(-c2cc3ccccc3o2)nc2c(N)cccc12.Cl.Cl
InChIInChI=1S/C21H23N5O.2ClH/c1-26(2)12-6-11-23-20-15-8-5-9-16(22)19(15)24-21(25-20)18-13-14-7-3-4-10-17(14)27-18;;/h3-5,7-10,13H,6,11-12,22H2,1-2H3,(H,23,24,25);2*1H
InChIKeyKMPRJMDTZRJIAU-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.83
Rot. Bonds6

About 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride

2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride (PubChem CID 69065347) has the molecular formula C21H25Cl2N5O and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride
PubChem CID69065347
Molecular FormulaC21H25Cl2N5O
Molecular Weight434.37 g/mol
Exact Mass433.14
IUPAC Name2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride
SMILESCN(C)CCCNc1nc(-c2cc3ccccc3o2)nc2c(N)cccc12.Cl.Cl
InChIInChI=1S/C21H23N5O.2ClH/c1-26(2)12-6-11-23-20-15-8-5-9-16(22)19(15)24-21(25-20)18-13-14-7-3-4-10-17(14)27-18;;/h3-5,7-10,13H,6,11-12,22H2,1-2H3,(H,23,24,25);2*1H
InChIKeyKMPRJMDTZRJIAU-UHFFFAOYSA-N
XLogP4.83
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride?
The IUPAC name of 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride (CID 69065347) is 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride?
The canonical SMILES for 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride is CN(C)CCCNc1nc(-c2cc3ccccc3o2)nc2c(N)cccc12.Cl.Cl.
What is the InChIKey of 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride?
The InChIKey is KMPRJMDTZRJIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.2ClH/c1-26(2)12-6-11-23-20-15-8-5-9-16(22)19(15)24-21(25-20)18-13-14-7-3-4-10-17(14)27-18;;/h3-5,7-10,13H,6,11-12,22H2,1-2H3,(H,23,24,25);2*1H.
What are the key properties of 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride?
2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride has a molecular weight of 434.37 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]quinazoline-4,8-diamine;dihydrochloride is sourced from PubChem (CID 69065347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).