N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine

C28H31N5O2 — CID 123677884

IUPACN-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine
SMILESCC(=NOCC1(CON=C2CCCc3cnc(-c4ccccc4)nc32)CC1)c1cc(C)cc(C)n1
InChIInChI=1S/C28H31N5O2/c1-19-14-20(2)30-25(15-19)21(3)32-34-17-28(12-13-28)18-35-33-24-11-7-10-23-16-29-27(31-26(23)24)22-8-5-4-6-9-22/h4-6,8-9,14-16H,7,10-13,17-18H2,1-3H3
InChIKeyAZDNNMYWCHPYOD-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.43
Rot. Bonds8

About N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine

N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine (PubChem CID 123677884) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine.

Molecular Properties

Compound NameN-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine
PubChem CID123677884
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC NameN-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine
SMILESCC(=NOCC1(CON=C2CCCc3cnc(-c4ccccc4)nc32)CC1)c1cc(C)cc(C)n1
InChIInChI=1S/C28H31N5O2/c1-19-14-20(2)30-25(15-19)21(3)32-34-17-28(12-13-28)18-35-33-24-11-7-10-23-16-29-27(31-26(23)24)22-8-5-4-6-9-22/h4-6,8-9,14-16H,7,10-13,17-18H2,1-3H3
InChIKeyAZDNNMYWCHPYOD-UHFFFAOYSA-N
XLogP5.43
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine?
The IUPAC name of N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine (CID 123677884) is N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine.
What is the SMILES notation for N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine?
The canonical SMILES for N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine is CC(=NOCC1(CON=C2CCCc3cnc(-c4ccccc4)nc32)CC1)c1cc(C)cc(C)n1.
What is the InChIKey of N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine?
The InChIKey is AZDNNMYWCHPYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19-14-20(2)30-25(15-19)21(3)32-34-17-28(12-13-28)18-35-33-24-11-7-10-23-16-29-27(31-26(23)24)22-8-5-4-6-9-22/h4-6,8-9,14-16H,7,10-13,17-18H2,1-3H3.
What are the key properties of N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine?
N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine has a molecular weight of 469.59 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[1-(4,6-dimethyl-2-pyridinyl)ethylideneamino]oxymethyl]cyclopropyl]methoxy]-2-phenyl-6,7-dihydro-5H-quinazolin-8-imine is sourced from PubChem (CID 123677884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).