N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine

C24H25N3O2 — CID 145172278

IUPACN-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESC=C/C=C(\C=C)[C@H](C)c1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C24H25N3O2/c1-6-8-17(7-2)16(3)18-9-11-19(12-10-18)27-24-20-13-22(28-4)23(29-5)14-21(20)25-15-26-24/h6-16H,1-2H2,3-5H3,(H,25,26,27)/b17-8+/t16-/m0/s1
InChIKeySIESYLZHBNZFOU-SOWDNDCTSA-N
MW387.48 g/mol
LogP5.79
Rot. Bonds8

About N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine

N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 145172278) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID145172278
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC NameN-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESC=C/C=C(\C=C)[C@H](C)c1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C24H25N3O2/c1-6-8-17(7-2)16(3)18-9-11-19(12-10-18)27-24-20-13-22(28-4)23(29-5)14-21(20)25-15-26-24/h6-16H,1-2H2,3-5H3,(H,25,26,27)/b17-8+/t16-/m0/s1
InChIKeySIESYLZHBNZFOU-SOWDNDCTSA-N
XLogP5.79
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethenylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 24936078
6,7-dimethoxy-N-[4-[(R)-phenyl(propylamino)methyl]phenyl]quinazolin-4-amine
CID 122628612
N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine
CID 145172257
6,7-dimethoxy-N-(2-methyl-4-propan-2-ylphenyl)quinazolin-4-amine;ethane
CID 170967439
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;2-methylpropan-1-amine
CID 145172275
propan-2-yl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]carbamate
CID 56954133
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
CID 10181663
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 158022190

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine (CID 145172278) is N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine is C=C/C=C(\C=C)[C@H](C)c1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is SIESYLZHBNZFOU-SOWDNDCTSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-6-8-17(7-2)16(3)18-9-11-19(12-10-18)27-24-20-13-22(28-4)23(29-5)14-21(20)25-15-26-24/h6-16H,1-2H2,3-5H3,(H,25,26,27)/b17-8+/t16-/m0/s1.
What are the key properties of N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 387.48 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 145172278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).