2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine

C25H29FN6O2 — CID 142878695

IUPAC2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine
SMILESCOc1cc2nc(Nc3ccc(F)cc3)nc(N)c2cc1OC.[H]/N=C/C(=C)/C(N)=C\C=C/CC
InChIInChI=1S/C16H15FN4O2.C9H14N2/c1-22-13-7-11-12(8-14(13)23-2)20-16(21-15(11)18)19-10-5-3-9(17)4-6-10;1-3-4-5-6-9(11)8(2)7-10/h3-8H,1-2H3,(H3,18,19,20,21);4-7,10H,2-3,11H2,1H3/b;5-4-,9-6+,10-7+
InChIKeyJYCIZXDSSMOTBA-YLRCAYMESA-N
MW464.55 g/mol
LogP5.11
Rot. Bonds8

About 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine

2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine (PubChem CID 142878695) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine
PubChem CID142878695
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine
SMILESCOc1cc2nc(Nc3ccc(F)cc3)nc(N)c2cc1OC.[H]/N=C/C(=C)/C(N)=C\C=C/CC
InChIInChI=1S/C16H15FN4O2.C9H14N2/c1-22-13-7-11-12(8-14(13)23-2)20-16(21-15(11)18)19-10-5-3-9(17)4-6-10;1-3-4-5-6-9(11)8(2)7-10/h3-8H,1-2H3,(H3,18,19,20,21);4-7,10H,2-3,11H2,1H3/b;5-4-,9-6+,10-7+
InChIKeyJYCIZXDSSMOTBA-YLRCAYMESA-N
XLogP5.11
TPSA132.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine?
The IUPAC name of 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine (CID 142878695) is 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine?
The canonical SMILES for 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine is COc1cc2nc(Nc3ccc(F)cc3)nc(N)c2cc1OC.[H]/N=C/C(=C)/C(N)=C\C=C/CC.
What is the InChIKey of 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine?
The InChIKey is JYCIZXDSSMOTBA-YLRCAYMESA-N. The full InChI is InChI=1S/C16H15FN4O2.C9H14N2/c1-22-13-7-11-12(8-14(13)23-2)20-16(21-15(11)18)19-10-5-3-9(17)4-6-10;1-3-4-5-6-9(11)8(2)7-10/h3-8H,1-2H3,(H3,18,19,20,21);4-7,10H,2-3,11H2,1H3/b;5-4-,9-6+,10-7+.
What are the key properties of 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine?
2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine has a molecular weight of 464.55 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-6,7-dimethoxyquinazoline-2,4-diamine;(3E,5Z)-2-methanimidoylocta-1,3,5-trien-3-amine is sourced from PubChem (CID 142878695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).