N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine

C21H24N4O — CID 87621333

IUPACN-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine
SMILESC=N/C=C(\C)c1ccc2c(N3CCOCC3)nc(C(=C)/C=C\C)nc2c1
InChIInChI=1S/C21H24N4O/c1-5-6-15(2)20-23-19-13-17(16(3)14-22-4)7-8-18(19)21(24-20)25-9-11-26-12-10-25/h5-8,13-14H,2,4,9-12H2,1,3H3/b6-5-,16-14+
InChIKeyGIBZYZBLGPQEIK-LKLRBXRGSA-N
MW348.45 g/mol
LogP4.12
Rot. Bonds5

About N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine

N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine (PubChem CID 87621333) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine.

Molecular Properties

Compound NameN-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine
PubChem CID87621333
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine
SMILESC=N/C=C(\C)c1ccc2c(N3CCOCC3)nc(C(=C)/C=C\C)nc2c1
InChIInChI=1S/C21H24N4O/c1-5-6-15(2)20-23-19-13-17(16(3)14-22-4)7-8-18(19)21(24-20)25-9-11-26-12-10-25/h5-8,13-14H,2,4,9-12H2,1,3H3/b6-5-,16-14+
InChIKeyGIBZYZBLGPQEIK-LKLRBXRGSA-N
XLogP4.12
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine?
The IUPAC name of N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine (CID 87621333) is N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine.
What is the SMILES notation for N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine?
The canonical SMILES for N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine is C=N/C=C(\C)c1ccc2c(N3CCOCC3)nc(C(=C)/C=C\C)nc2c1.
What is the InChIKey of N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine?
The InChIKey is GIBZYZBLGPQEIK-LKLRBXRGSA-N. The full InChI is InChI=1S/C21H24N4O/c1-5-6-15(2)20-23-19-13-17(16(3)14-22-4)7-8-18(19)21(24-20)25-9-11-26-12-10-25/h5-8,13-14H,2,4,9-12H2,1,3H3/b6-5-,16-14+.
What are the key properties of N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine?
N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine has a molecular weight of 348.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine is sourced from PubChem (CID 87621333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).