4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C16H18N4O3 — CID 136844179

IUPAC4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(c1ccncc1)N1CCOCC(Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C16H18N4O3/c21-15-8-14(18-11-19-15)7-12-9-20(5-6-23-10-12)16(22)13-1-3-17-4-2-13/h1-4,8,11-12H,5-7,9-10H2,(H,18,19,21)
InChIKeyDNHKJFOFOHEOIJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.50
Rot. Bonds3

About 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 136844179) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID136844179
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(c1ccncc1)N1CCOCC(Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C16H18N4O3/c21-15-8-14(18-11-19-15)7-12-9-20(5-6-23-10-12)16(22)13-1-3-17-4-2-13/h1-4,8,11-12H,5-7,9-10H2,(H,18,19,21)
InChIKeyDNHKJFOFOHEOIJ-UHFFFAOYSA-N
XLogP0.50
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-4-ylmethanone
CID 124943621
4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030355
4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137149661
4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090613
4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137037830
4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137032303
4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030359
4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137131703
4-[[(6R)-4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137168521
4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136793077
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
4-[[(6S)-4-[(4-hydroxyoxan-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137166609

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 136844179) is 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is O=C(c1ccncc1)N1CCOCC(Cc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is DNHKJFOFOHEOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-15-8-14(18-11-19-15)7-12-9-20(5-6-23-10-12)16(22)13-1-3-17-4-2-13/h1-4,8,11-12H,5-7,9-10H2,(H,18,19,21).
What are the key properties of 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 314.34 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136844179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).