2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

C28H21ClN6O — CID 90236305

IUPAC2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESNc1ncnc(NCCc2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C28H21ClN6O/c29-22-12-7-13-23-25(22)28(36)35(20-10-5-2-6-11-20)24(34-23)16-17-31-27-21(26(30)32-18-33-27)15-14-19-8-3-1-4-9-19/h1-13,18H,16-17H2,(H3,30,31,32,33)
InChIKeyXQOIJVHGBYBQOX-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.47
Rot. Bonds5

About 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 90236305) has the molecular formula C28H21ClN6O and a molecular weight of 492.97 g/mol. Its IUPAC name is 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
PubChem CID90236305
Molecular FormulaC28H21ClN6O
Molecular Weight492.97 g/mol
Exact Mass492.15
IUPAC Name2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESNc1ncnc(NCCc2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C28H21ClN6O/c29-22-12-7-13-23-25(22)28(36)35(20-10-5-2-6-11-20)24(34-23)16-17-31-27-21(26(30)32-18-33-27)15-14-19-8-3-1-4-9-19/h1-13,18H,16-17H2,(H3,30,31,32,33)
InChIKeyXQOIJVHGBYBQOX-UHFFFAOYSA-N
XLogP4.47
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one with MolForge

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Related Compounds

2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90236203
2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90236763
2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90236638
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90238006
2-[2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 71226905
2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one
CID 90236379
2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one
CID 90236957
2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90236397
2-[1-[[6-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232924
2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one
CID 90253701
2-[1-[[6-amino-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232754
2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232794

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 90236305) is 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is Nc1ncnc(NCCc2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#Cc1ccccc1.
What is the InChIKey of 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The InChIKey is XQOIJVHGBYBQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN6O/c29-22-12-7-13-23-25(22)28(36)35(20-10-5-2-6-11-20)24(34-23)16-17-31-27-21(26(30)32-18-33-27)15-14-19-8-3-1-4-9-19/h1-13,18H,16-17H2,(H3,30,31,32,33).
What are the key properties of 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 492.97 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90236305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).