6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine

C24H17N5O — CID 143645591

IUPAC6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3ccc(OCc4nc5ccccc5[nH]4)cc23)c1
InChIInChI=1S/C24H17N5O/c1-2-16-6-5-7-17(12-16)27-24-19-13-18(10-11-20(19)25-15-26-24)30-14-23-28-21-8-3-4-9-22(21)29-23/h1,3-13,15H,14H2,(H,28,29)(H,25,26,27)
InChIKeyCRJNHSOXVIJWAV-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.81
Rot. Bonds5

About 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine

6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine (PubChem CID 143645591) has the molecular formula C24H17N5O and a molecular weight of 391.43 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine
PubChem CID143645591
Molecular FormulaC24H17N5O
Molecular Weight391.43 g/mol
Exact Mass391.14
IUPAC Name6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3ccc(OCc4nc5ccccc5[nH]4)cc23)c1
InChIInChI=1S/C24H17N5O/c1-2-16-6-5-7-17(12-16)27-24-19-13-18(10-11-20(19)25-15-26-24)30-14-23-28-21-8-3-4-9-22(21)29-23/h1,3-13,15H,14H2,(H,28,29)(H,25,26,27)
InChIKeyCRJNHSOXVIJWAV-UHFFFAOYSA-N
XLogP4.81
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016
7-ethoxy-4-(3-ethynylanilino)quinazolin-6-ol
CID 134817524
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
CID 154677809
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine?
The IUPAC name of 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine (CID 143645591) is 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine?
The canonical SMILES for 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3ccc(OCc4nc5ccccc5[nH]4)cc23)c1.
What is the InChIKey of 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine?
The InChIKey is CRJNHSOXVIJWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O/c1-2-16-6-5-7-17(12-16)27-24-19-13-18(10-11-20(19)25-15-26-24)30-14-23-28-21-8-3-4-9-22(21)29-23/h1,3-13,15H,14H2,(H,28,29)(H,25,26,27).
What are the key properties of 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine?
6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine has a molecular weight of 391.43 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine is sourced from PubChem (CID 143645591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).