1,7-dihydropurin-6-one;1-pyridin-2-ylethanone

C12H11N5O2 — CID 135827974

IUPAC1,7-dihydropurin-6-one;1-pyridin-2-ylethanone
SMILESCC(=O)c1ccccn1.O=c1[nH]cnc2nc[nH]c12
InChIInChI=1S/C7H7NO.C5H4N4O/c1-6(9)7-4-2-3-5-8-7;10-5-3-4(7-1-6-3)8-2-9-5/h2-5H,1H3;1-2H,(H2,6,7,8,9,10)
InChIKeyYBOCYLBBGQBTAQ-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.93
Rot. Bonds1

About 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone

1,7-dihydropurin-6-one;1-pyridin-2-ylethanone (PubChem CID 135827974) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone.

Molecular Properties

Compound Name1,7-dihydropurin-6-one;1-pyridin-2-ylethanone
PubChem CID135827974
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name1,7-dihydropurin-6-one;1-pyridin-2-ylethanone
SMILESCC(=O)c1ccccn1.O=c1[nH]cnc2nc[nH]c12
InChIInChI=1S/C7H7NO.C5H4N4O/c1-6(9)7-4-2-3-5-8-7;10-5-3-4(7-1-6-3)8-2-9-5/h2-5H,1H3;1-2H,(H2,6,7,8,9,10)
InChIKeyYBOCYLBBGQBTAQ-UHFFFAOYSA-N
XLogP0.93
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;1-pyridin-2-ylethanone
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1-pyridin-2-ylethanone;dihydrochloride
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molecular iodine;1-pyridin-2-ylethanone
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1,7-dihydropurin-6-one
CID 135546991
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acetyl bromide;pyridine-2-carboxamide
CID 175817538
acetamide;1H-imidazo[4,5-b]pyridine
CID 68829482
4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid
CID 77413550
CID 175246691
CID 175246691
phosphanyl(pyridin-2-yl)methanone
CID 89397457

Frequently Asked Questions

What is the IUPAC name of 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone?
The IUPAC name of 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone (CID 135827974) is 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone.
What is the SMILES notation for 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone?
The canonical SMILES for 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone is CC(=O)c1ccccn1.O=c1[nH]cnc2nc[nH]c12.
What is the InChIKey of 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone?
The InChIKey is YBOCYLBBGQBTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.C5H4N4O/c1-6(9)7-4-2-3-5-8-7;10-5-3-4(7-1-6-3)8-2-9-5/h2-5H,1H3;1-2H,(H2,6,7,8,9,10).
What are the key properties of 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone?
1,7-dihydropurin-6-one;1-pyridin-2-ylethanone has a molecular weight of 257.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydropurin-6-one;1-pyridin-2-ylethanone is sourced from PubChem (CID 135827974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).