1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone

C20H17N3O — CID 144587163

IUPAC1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone
SMILESCNc1ncc2ccc(C#Cc3cc(C(C)=O)ccc3C)cc2n1
InChIInChI=1S/C20H17N3O/c1-13-4-7-17(14(2)24)11-16(13)8-5-15-6-9-18-12-22-20(21-3)23-19(18)10-15/h4,6-7,9-12H,1-3H3,(H,21,22,23)
InChIKeyMPKBRPPXMUYDPM-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.58
Rot. Bonds2

About 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone

1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone (PubChem CID 144587163) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone
PubChem CID144587163
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone
SMILESCNc1ncc2ccc(C#Cc3cc(C(C)=O)ccc3C)cc2n1
InChIInChI=1S/C20H17N3O/c1-13-4-7-17(14(2)24)11-16(13)8-5-15-6-9-18-12-22-20(21-3)23-19(18)10-15/h4,6-7,9-12H,1-3H3,(H,21,22,23)
InChIKeyMPKBRPPXMUYDPM-UHFFFAOYSA-N
XLogP3.58
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-7-[(2E,5E)-5-methylocta-2,5-dien-3-yl]quinazolin-2-amine
CID 142584876
7-bromo-N-methylquinazolin-2-amine
CID 118107797
2-N-methylquinazoline-2,7-diamine
CID 163482981
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
CID 169486863
4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid
CID 175167659
5-[2-(5-carbamoyl-2-methylphenyl)ethynyl]-N,1-dimethylimidazole-2-carboxamide
CID 167120558
methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate
CID 175157829
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 11675382
2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
CID 70558314
1-(3,8-dimethylazulen-5-yl)ethanone
CID 15109166
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 19786971

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone (CID 144587163) is 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone is CNc1ncc2ccc(C#Cc3cc(C(C)=O)ccc3C)cc2n1.
What is the InChIKey of 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone?
The InChIKey is MPKBRPPXMUYDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-13-4-7-17(14(2)24)11-16(13)8-5-15-6-9-18-12-22-20(21-3)23-19(18)10-15/h4,6-7,9-12H,1-3H3,(H,21,22,23).
What are the key properties of 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone?
1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone has a molecular weight of 315.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[2-[2-(methylamino)quinazolin-7-yl]ethynyl]phenyl]ethanone is sourced from PubChem (CID 144587163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).