1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone

C16H14N4O — CID 56659280

IUPAC1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1
InChIInChI=1S/C16H14N4O/c1-9(21)10-3-2-4-11(7-10)12-5-6-13-14(8-12)19-16(18)20-15(13)17/h2-8H,1H3,(H4,17,18,19,20)
InChIKeyBGVUMMFSZABYHW-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.66
Rot. Bonds2

About 1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone

1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone (PubChem CID 56659280) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone
PubChem CID56659280
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1
InChIInChI=1S/C16H14N4O/c1-9(21)10-3-2-4-11(7-10)12-5-6-13-14(8-12)19-16(18)20-15(13)17/h2-8H,1H3,(H4,17,18,19,20)
InChIKeyBGVUMMFSZABYHW-UHFFFAOYSA-N
XLogP2.66
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Fatty acids, C16-18, sulfo, 1-Me esters, sodium salts
CID 53346507
Bms-833923
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CID 56669624
7-(4-Aminophenyl)-6-methylquinazoline-2,4-diamine
CID 56676459
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CID 56679774
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CID 2812455
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CID 906459
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone (CID 56659280) is 1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone is CC(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1.
What is the InChIKey of 1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone?
The InChIKey is BGVUMMFSZABYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-9(21)10-3-2-4-11(7-10)12-5-6-13-14(8-12)19-16(18)20-15(13)17/h2-8H,1H3,(H4,17,18,19,20).
What are the key properties of 1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone?
1-[3-(2,4-diaminoquinazolin-7-yl)phenyl]ethanone has a molecular weight of 278.32 g/mol, XLogP of 2.66, 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-diaminoquinazolin-7-yl)phenyl]ethanone is sourced from PubChem (CID 56659280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).