4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride

C20H19ClN4O2 — CID 16682278

IUPAC4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride
SMILESCOc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1.Cl
InChIInChI=1S/C20H18N4O2.ClH/c1-25-18-11-5-4-10-17(18)23-20-22-16-9-3-2-8-15(16)19(24-20)21-13-14-7-6-12-26-14;/h2-12H,13H2,1H3,(H2,21,22,23,24);1H
InChIKeyDOFAFQUCSSSKBT-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.01
Rot. Bonds6

About 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride

4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride (PubChem CID 16682278) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride
PubChem CID16682278
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride
SMILESCOc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1.Cl
InChIInChI=1S/C20H18N4O2.ClH/c1-25-18-11-5-4-10-17(18)23-20-22-16-9-3-2-8-15(16)19(24-20)21-13-14-7-6-12-26-14;/h2-12H,13H2,1H3,(H2,21,22,23,24);1H
InChIKeyDOFAFQUCSSSKBT-UHFFFAOYSA-N
XLogP5.01
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'melamine_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride (CID 16682278) is 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride is COc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1.Cl.
What is the InChIKey of 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride?
The InChIKey is DOFAFQUCSSSKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.ClH/c1-25-18-11-5-4-10-17(18)23-20-22-16-9-3-2-8-15(16)19(24-20)21-13-14-7-6-12-26-14;/h2-12H,13H2,1H3,(H2,21,22,23,24);1H.
What are the key properties of 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride?
4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride has a molecular weight of 382.85 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(furan-2-ylmethyl)-2-N-(2-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride is sourced from PubChem (CID 16682278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).