[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol

C21H30BrN5O2 — CID 172596116

IUPAC[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(NCC)nc(N3CCOC(CO)C3)c2\1
InChIInChI=1S/C21H30BrN5O2/c1-5-13(4)24-19-15(6-2)18-17(10-16(19)22)25-21(23-7-3)26-20(18)27-8-9-29-14(11-27)12-28/h6,10,13-14,28H,5,7-9,11-12H2,1-4H3,(H,23,25,26)/b15-6-,24-19-
InChIKeyXGMSQCBHPQWPLG-YOGZHUKBSA-N
MW464.41 g/mol
LogP3.50
Rot. Bonds6

About [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol

[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol (PubChem CID 172596116) has the molecular formula C21H30BrN5O2 and a molecular weight of 464.41 g/mol. Its IUPAC name is [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol
PubChem CID172596116
Molecular FormulaC21H30BrN5O2
Molecular Weight464.41 g/mol
Exact Mass463.16
IUPAC Name[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(NCC)nc(N3CCOC(CO)C3)c2\1
InChIInChI=1S/C21H30BrN5O2/c1-5-13(4)24-19-15(6-2)18-17(10-16(19)22)25-21(23-7-3)26-20(18)27-8-9-29-14(11-27)12-28/h6,10,13-14,28H,5,7-9,11-12H2,1-4H3,(H,23,25,26)/b15-6-,24-19-
InChIKeyXGMSQCBHPQWPLG-YOGZHUKBSA-N
XLogP3.50
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
CID 172596092
4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596579
[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane
CID 172596599
1-Methoxy-3-[4-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]piperidin-1-yl]propan-2-ol
CID 133462167
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
CID 172596093
[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol
CID 172596600

Frequently Asked Questions

What is the IUPAC name of [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol?
The IUPAC name of [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol (CID 172596116) is [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol?
The canonical SMILES for [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(NCC)nc(N3CCOC(CO)C3)c2\1.
What is the InChIKey of [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol?
The InChIKey is XGMSQCBHPQWPLG-YOGZHUKBSA-N. The full InChI is InChI=1S/C21H30BrN5O2/c1-5-13(4)24-19-15(6-2)18-17(10-16(19)22)25-21(23-7-3)26-20(18)27-8-9-29-14(11-27)12-28/h6,10,13-14,28H,5,7-9,11-12H2,1-4H3,(H,23,25,26)/b15-6-,24-19-.
What are the key properties of [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol?
[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol has a molecular weight of 464.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 172596116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).