4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C21H30N4O2 — CID 172596579

IUPAC4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESC/C=C1C(=N\C(C)CC)\C=Cc2nc(C)nc(N3CCOCC(C)(O)C3)c2\1
InChIInChI=1S/C21H30N4O2/c1-6-14(3)22-17-8-9-18-19(16(17)7-2)20(24-15(4)23-18)25-10-11-27-13-21(5,26)12-25/h7-9,14,26H,6,10-13H2,1-5H3/b16-7+,22-17+
InChIKeyKNBXDDKQGRPKNI-XTPHKEJTSA-N
MW370.50 g/mol
LogP3.04
Rot. Bonds3

About 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 172596579) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
PubChem CID172596579
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESC/C=C1C(=N\C(C)CC)\C=Cc2nc(C)nc(N3CCOCC(C)(O)C3)c2\1
InChIInChI=1S/C21H30N4O2/c1-6-14(3)22-17-8-9-18-19(16(17)7-2)20(24-15(4)23-18)25-10-11-27-13-21(5,26)12-25/h7-9,14,26H,6,10-13H2,1-5H3/b16-7+,22-17+
InChIKeyKNBXDDKQGRPKNI-XTPHKEJTSA-N
XLogP3.04
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-7-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56910052
4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596578
(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596143
4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596276
4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
CID 166164693
4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596034
(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)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol
CID 172596116
1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol
CID 172596121
4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane
CID 172596133
(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen
CID 172596142
4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen
CID 172596275

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The IUPAC name of 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 172596579) is 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C/C=C1C(=N\C(C)CC)\C=Cc2nc(C)nc(N3CCOCC(C)(O)C3)c2\1.
What is the InChIKey of 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The InChIKey is KNBXDDKQGRPKNI-XTPHKEJTSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-6-14(3)22-17-8-9-18-19(16(17)7-2)20(24-15(4)23-18)25-10-11-27-13-21(5,26)12-25/h7-9,14,26H,6,10-13H2,1-5H3/b16-7+,22-17+.
What are the key properties of 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 370.50 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 172596579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).