4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine

C18H22N6 — CID 167137432

IUPAC4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine
SMILESCNc1ccc2nc(C)nc(NC(C)c3cc(N)cc(N)c3)c2c1
InChIInChI=1S/C18H22N6/c1-10(12-6-13(19)8-14(20)7-12)22-18-16-9-15(21-3)4-5-17(16)23-11(2)24-18/h4-10,21H,19-20H2,1-3H3,(H,22,23,24)
InChIKeyUYCYQCCAFJFNPK-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.32
Rot. Bonds4

About 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine

4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine (PubChem CID 167137432) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine
PubChem CID167137432
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine
SMILESCNc1ccc2nc(C)nc(NC(C)c3cc(N)cc(N)c3)c2c1
InChIInChI=1S/C18H22N6/c1-10(12-6-13(19)8-14(20)7-12)22-18-16-9-15(21-3)4-5-17(16)23-11(2)24-18/h4-10,21H,19-20H2,1-3H3,(H,22,23,24)
InChIKeyUYCYQCCAFJFNPK-UHFFFAOYSA-N
XLogP3.32
TPSA101.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine?
The IUPAC name of 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine (CID 167137432) is 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine?
The canonical SMILES for 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine is CNc1ccc2nc(C)nc(NC(C)c3cc(N)cc(N)c3)c2c1.
What is the InChIKey of 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine?
The InChIKey is UYCYQCCAFJFNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-10(12-6-13(19)8-14(20)7-12)22-18-16-9-15(21-3)4-5-17(16)23-11(2)24-18/h4-10,21H,19-20H2,1-3H3,(H,22,23,24).
What are the key properties of 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine?
4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine has a molecular weight of 322.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine is sourced from PubChem (CID 167137432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).