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

C20H17ClN4O — CID 39861431

IUPAC2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
SMILESCc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1Cl
InChIInChI=1S/C20H17ClN4O/c1-13-8-9-14(11-17(13)21)23-20-24-18-7-3-2-6-16(18)19(25-20)22-12-15-5-4-10-26-15/h2-11H,12H2,1H3,(H2,22,23,24,25)
InChIKeyZQDFXZJCRHJPBQ-UHFFFAOYSA-N
MW364.84 g/mol
LogP5.54
Rot. Bonds5

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

2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine (PubChem CID 39861431) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
PubChem CID39861431
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
SMILESCc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1Cl
InChIInChI=1S/C20H17ClN4O/c1-13-8-9-14(11-17(13)21)23-20-24-18-7-3-2-6-16(18)19(25-20)22-12-15-5-4-10-26-15/h2-11H,12H2,1H3,(H2,22,23,24,25)
InChIKeyZQDFXZJCRHJPBQ-UHFFFAOYSA-N
XLogP5.54
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.84
LogP ≤ 55.54
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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Related Compounds

2-N-(3-chloro-4-fluorophenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 39861440
methyl 4-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzoate
CID 11689305
2-N-(3-chloro-4-methylphenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
CID 91963841
5-N-(3-chloro-4-methylphenyl)-6-N-(furan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 1124708
2-N-(3-chloro-4-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729090
4-N-(furan-2-ylmethyl)-2-N-[(3-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 154620273
4-N-[2-(furan-2-yl)ethyl]-2-N-methylquinazoline-2,4-diamine
CID 80803693
4-N-benzyl-2-N-(3-chlorophenyl)quinazoline-2,4-diamine;hydrochloride
CID 44658873
2-N-(3,4-dichlorophenyl)-4-N-(2-thiophen-2-ylethyl)quinazoline-2,4-diamine
CID 91963837
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxyethyl)quinazoline-2,4-diamine
CID 91964049
4-N-[(2-chlorophenyl)methyl]-2-N-(2,5-dimethylphenyl)quinazoline-2,4-diamine
CID 71690708
4-N-[(2-chlorophenyl)methyl]-2-N-(3,5-dichlorophenyl)quinazoline-2,4-diamine
CID 71690720

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine (CID 39861431) is 2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine is Cc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is ZQDFXZJCRHJPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-13-8-9-14(11-17(13)21)23-20-24-18-7-3-2-6-16(18)19(25-20)22-12-15-5-4-10-26-15/h2-11H,12H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 364.84 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 39861431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).