6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine

C20H18N4O — CID 54208641

IUPAC6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine
SMILESC#Cc1ccc2nc(C=Cc3cccnc3)nc(NCCOC)c2c1
InChIInChI=1S/C20H18N4O/c1-3-15-6-8-18-17(13-15)20(22-11-12-25-2)24-19(23-18)9-7-16-5-4-10-21-14-16/h1,4-10,13-14H,11-12H2,2H3,(H,22,23,24)
InChIKeyPUIMAKFXIOGLSF-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.23
Rot. Bonds6

About 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine

6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine (PubChem CID 54208641) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine
PubChem CID54208641
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine
SMILESC#Cc1ccc2nc(C=Cc3cccnc3)nc(NCCOC)c2c1
InChIInChI=1S/C20H18N4O/c1-3-15-6-8-18-17(13-15)20(22-11-12-25-2)24-19(23-18)9-7-16-5-4-10-21-14-16/h1,4-10,13-14H,11-12H2,2H3,(H,22,23,24)
InChIKeyPUIMAKFXIOGLSF-UHFFFAOYSA-N
XLogP3.23
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine?
The IUPAC name of 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine (CID 54208641) is 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine.
What is the SMILES notation for 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine?
The canonical SMILES for 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine is C#Cc1ccc2nc(C=Cc3cccnc3)nc(NCCOC)c2c1.
What is the InChIKey of 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine?
The InChIKey is PUIMAKFXIOGLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-3-15-6-8-18-17(13-15)20(22-11-12-25-2)24-19(23-18)9-7-16-5-4-10-21-14-16/h1,4-10,13-14H,11-12H2,2H3,(H,22,23,24).
What are the key properties of 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine?
6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine has a molecular weight of 330.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-(2-methoxyethyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-amine is sourced from PubChem (CID 54208641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).