4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C15H21N5O2 — CID 155900435

IUPAC4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESCc1[nH]ncc1CN1CCOCC(Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C15H21N5O2/c1-11-13(6-18-19-11)8-20-2-3-22-9-12(7-20)4-14-5-15(21)17-10-16-14/h5-6,10,12H,2-4,7-9H2,1H3,(H,18,19)(H,16,17,21)
InChIKeyJROCXKWQXTZNEC-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.49
Rot. Bonds4

About 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 155900435) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID155900435
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESCc1[nH]ncc1CN1CCOCC(Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C15H21N5O2/c1-11-13(6-18-19-11)8-20-2-3-22-9-12(7-20)4-14-5-15(21)17-10-16-14/h5-6,10,12H,2-4,7-9H2,1H3,(H,18,19)(H,16,17,21)
InChIKeyJROCXKWQXTZNEC-UHFFFAOYSA-N
XLogP0.49
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090576
4-[[4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844174
4-[[(6R)-4-[(2,5-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137106054
4-[2-[(2S)-4-[(5-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl]ethyl]-1H-pyrimidin-6-one
CID 137140144
4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137106015
4-[[(6S)-4-[(4-hydroxyoxan-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137166609
4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137032303
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
4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137037830
4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844179
N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine
CID 125012611

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 155900435) is 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is Cc1[nH]ncc1CN1CCOCC(Cc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is JROCXKWQXTZNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-11-13(6-18-19-11)8-20-2-3-22-9-12(7-20)4-14-5-15(21)17-10-16-14/h5-6,10,12H,2-4,7-9H2,1H3,(H,18,19)(H,16,17,21).
What are the key properties of 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 303.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 155900435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).