4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride

C20H19ClN4O — CID 2910633

IUPAC4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride
SMILESCc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.Cl
InChIInChI=1S/C20H18N4O.ClH/c1-14-6-4-7-15(12-14)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-25-16;/h2-12H,13H2,1H3,(H2,21,22,23,24);1H
InChIKeyNRPLBPOGGORNDR-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.31
Rot. Bonds5

About 4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride

4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride (PubChem CID 2910633) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride
PubChem CID2910633
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride
SMILESCc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.Cl
InChIInChI=1S/C20H18N4O.ClH/c1-14-6-4-7-15(12-14)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-25-16;/h2-12H,13H2,1H3,(H2,21,22,23,24);1H
InChIKeyNRPLBPOGGORNDR-UHFFFAOYSA-N
XLogP5.31
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride (CID 2910633) is 4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride is Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.Cl.
What is the InChIKey of 4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride?
The InChIKey is NRPLBPOGGORNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O.ClH/c1-14-6-4-7-15(12-14)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-25-16;/h2-12H,13H2,1H3,(H2,21,22,23,24);1H.
What are the key properties of 4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride?
4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(furan-2-ylmethyl)-2-N-(3-methylphenyl)quinazoline-2,4-diamine;hydrochloride is sourced from PubChem (CID 2910633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).