potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide

C16H19BrClKN4 — CID 172596571

IUPACpotassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc([N-]CC)c2\1.[K+]
InChIInChI=1S/C16H19BrClN4.K/c1-5-9(4)20-14-10(6-2)13-12(8-11(14)17)21-16(18)22-15(13)19-7-3;/h6,8-9H,5,7H2,1-4H3;/q-1;+1/b10-6-,20-14-;
InChIKeyQTKKSSKDRWEXKP-PGBZREBGSA-N
MW421.81 g/mol
LogP2.55
Rot. Bonds4

About potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide

potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide (PubChem CID 172596571) has the molecular formula C16H19BrClKN4 and a molecular weight of 421.81 g/mol. Its IUPAC name is potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide.

Molecular Properties

Compound Namepotassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide
PubChem CID172596571
Molecular FormulaC16H19BrClKN4
Molecular Weight421.81 g/mol
Exact Mass420.01
IUPAC Namepotassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc([N-]CC)c2\1.[K+]
InChIInChI=1S/C16H19BrClN4.K/c1-5-9(4)20-14-10(6-2)13-12(8-11(14)17)21-16(18)22-15(13)19-7-3;/h6,8-9H,5,7H2,1-4H3;/q-1;+1/b10-6-,20-14-;
InChIKeyQTKKSSKDRWEXKP-PGBZREBGSA-N
XLogP2.55
TPSA52.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide with MolForge

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Related Compounds

6-bromo-N-cyclohexyl-8-ethyl-4-methyl-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 141182786
N,N,6-trimethyl-2-[(E)-prop-1-enyl]-5,6-dihydroquinazolin-4-amine
CID 143956423
N,N,7-trimethyl-2-[(E)-prop-1-enyl]-7,8-dihydroquinazolin-4-amine
CID 143956432
6-bromo-8-cyclopentyl-4-methyl-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 149976104
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
CID 172596016
(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidenequinazolin-6-imine
CID 172596050
1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol
CID 172596055
(5Z)-7-bromo-4-chloro-N-ethyl-5-ethylidene-6-iminoquinazolin-2-amine;2-methylpropane
CID 172596090
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
CID 172596092
(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen
CID 172596126
(5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane
CID 172596202
(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile
CID 172596233

Frequently Asked Questions

What is the IUPAC name of potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide?
The IUPAC name of potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide (CID 172596571) is potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide.
What is the SMILES notation for potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide?
The canonical SMILES for potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc([N-]CC)c2\1.[K+].
What is the InChIKey of potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide?
The InChIKey is QTKKSSKDRWEXKP-PGBZREBGSA-N. The full InChI is InChI=1S/C16H19BrClN4.K/c1-5-9(4)20-14-10(6-2)13-12(8-11(14)17)21-16(18)22-15(13)19-7-3;/h6,8-9H,5,7H2,1-4H3;/q-1;+1/b10-6-,20-14-;.
What are the key properties of potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide?
potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide has a molecular weight of 421.81 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-ethylazanide is sourced from PubChem (CID 172596571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).