N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine

C27H31N5O2 — CID 145172257

IUPACN'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine
SMILESCCCNCNC(c1ccccc1)c1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C27H31N5O2/c1-4-14-28-17-30-26(19-8-6-5-7-9-19)20-10-12-21(13-11-20)32-27-22-15-24(33-2)25(34-3)16-23(22)29-18-31-27/h5-13,15-16,18,26,28,30H,4,14,17H2,1-3H3,(H,29,31,32)
InChIKeyWJGSDNUKDOTZEE-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.03
Rot. Bonds11

About N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine

N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine (PubChem CID 145172257) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine.

Molecular Properties

Compound NameN'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine
PubChem CID145172257
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine
SMILESCCCNCNC(c1ccccc1)c1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C27H31N5O2/c1-4-14-28-17-30-26(19-8-6-5-7-9-19)20-10-12-21(13-11-20)32-27-22-15-24(33-2)25(34-3)16-23(22)29-18-31-27/h5-13,15-16,18,26,28,30H,4,14,17H2,1-3H3,(H,29,31,32)
InChIKeyWJGSDNUKDOTZEE-UHFFFAOYSA-N
XLogP5.03
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine with MolForge

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Related Compounds

6,7-dimethoxy-N-[4-[(R)-phenyl(propylamino)methyl]phenyl]quinazolin-4-amine
CID 122628612
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
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
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
N-[4-[(S)-amino(phenyl)methyl]phenyl]-6,7-dimethylquinazolin-4-amine
CID 159200740
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
N-[4-[(2S,3E)-3-ethenylhexa-3,5-dien-2-yl]phenyl]-6,7-dimethoxyquinazolin-4-amine
CID 145172278
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-phenylbenzamide
CID 18967578
[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
CID 10181663

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine?
The IUPAC name of N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine (CID 145172257) is N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine.
What is the SMILES notation for N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine?
The canonical SMILES for N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine is CCCNCNC(c1ccccc1)c1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine?
The InChIKey is WJGSDNUKDOTZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-4-14-28-17-30-26(19-8-6-5-7-9-19)20-10-12-21(13-11-20)32-27-22-15-24(33-2)25(34-3)16-23(22)29-18-31-27/h5-13,15-16,18,26,28,30H,4,14,17H2,1-3H3,(H,29,31,32).
What are the key properties of N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine?
N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine has a molecular weight of 457.58 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethyl]-N-propylmethanediamine is sourced from PubChem (CID 145172257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).