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(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane

C16H22BrClN4 — CID 172596090

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane
SMILESCC(C)C.[H]/N=C1\C(Br)=Cc2nc(NCC)nc(Cl)c2\C1=C\C
InChIInChI=1S/C12H12BrClN4.C4H10/c1-3-6-9-8(5-7(13)10(6)15)17-12(16-4-2)18-11(9)14;1-4(2)3/h3,5,15H,4H2,1-2H3,(H,16,17,18);4H,1-3H3/b6-3-,15-10-;
InChIKeyFQKKKWZXKCOXOF-IXEWYDTGSA-N
MW385.74 g/mol
LogP5.40
Rot. Bonds2

About (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane

(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane (PubChem CID 172596090) has the molecular formula C16H22BrClN4 and a molecular weight of 385.74 g/mol. Its IUPAC name is (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane.

Molecular Properties

Compound Name(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane
PubChem CID172596090
Molecular FormulaC16H22BrClN4
Molecular Weight385.74 g/mol
Exact Mass384.07
IUPAC Name(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane
SMILESCC(C)C.[H]/N=C1\C(Br)=Cc2nc(NCC)nc(Cl)c2\C1=C\C
InChIInChI=1S/C12H12BrClN4.C4H10/c1-3-6-9-8(5-7(13)10(6)15)17-12(16-4-2)18-11(9)14;1-4(2)3/h3,5,15H,4H2,1-2H3,(H,16,17,18);4H,1-3H3/b6-3-,15-10-;
InChIKeyFQKKKWZXKCOXOF-IXEWYDTGSA-N
XLogP5.40
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.74
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane?
The IUPAC name of (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane (CID 172596090) is (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane.
What is the SMILES notation for (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane?
The canonical SMILES for (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane is CC(C)C.[H]/N=C1\C(Br)=Cc2nc(NCC)nc(Cl)c2\C1=C\C.
What is the InChIKey of (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane?
The InChIKey is FQKKKWZXKCOXOF-IXEWYDTGSA-N. The full InChI is InChI=1S/C12H12BrClN4.C4H10/c1-3-6-9-8(5-7(13)10(6)15)17-12(16-4-2)18-11(9)14;1-4(2)3/h3,5,15H,4H2,1-2H3,(H,16,17,18);4H,1-3H3/b6-3-,15-10-;.
What are the key properties of (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane?
(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane has a molecular weight of 385.74 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane is sourced from PubChem (CID 172596090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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