1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone

C17H16N4O — CID 53346507

IUPAC1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIInChI=1S/C17H16N4O/c1-9-6-14-15(20-17(19)21-16(14)18)8-13(9)12-5-3-4-11(7-12)10(2)22/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyOCMSAMCSELNFPL-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.97
Rot. Bonds2

About 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone

1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone (PubChem CID 53346507) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone
PubChem CID53346507
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1
InChIInChI=1S/C17H16N4O/c1-9-6-14-15(20-17(19)21-16(14)18)8-13(9)12-5-3-4-11(7-12)10(2)22/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyOCMSAMCSELNFPL-UHFFFAOYSA-N
XLogP2.97
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone (CID 53346507) is 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone is CC(=O)c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1.
What is the InChIKey of 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone?
The InChIKey is OCMSAMCSELNFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-9-6-14-15(20-17(19)21-16(14)18)8-13(9)12-5-3-4-11(7-12)10(2)22/h3-8H,1-2H3,(H4,18,19,20,21).
What are the key properties of 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone?
1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone has a molecular weight of 292.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone is sourced from PubChem (CID 53346507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).