(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C17H20N4O2 — CID 95848128

IUPAC(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCOC[C@@H](Cc3ccncn3)C2)n1
InChIInChI=1S/C17H20N4O2/c1-13-3-2-4-16(20-13)17(22)21-7-8-23-11-14(10-21)9-15-5-6-18-12-19-15/h2-6,12,14H,7-11H2,1H3/t14-/m0/s1
InChIKeyQDNYAIPYEBMDRH-AWEZNQCLSA-N
MW312.37 g/mol
LogP1.51
Rot. Bonds3

About (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 95848128) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID95848128
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCOC[C@@H](Cc3ccncn3)C2)n1
InChIInChI=1S/C17H20N4O2/c1-13-3-2-4-16(20-13)17(22)21-7-8-23-11-14(10-21)9-15-5-6-18-12-19-15/h2-6,12,14H,7-11H2,1H3/t14-/m0/s1
InChIKeyQDNYAIPYEBMDRH-AWEZNQCLSA-N
XLogP1.51
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989259
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110111511
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
(6-methyl-2-pyridinyl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110131996
1H-indazol-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124996746
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
2-(3-methoxyphenyl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990339
2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990338
3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950436
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124971419
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950564

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 95848128) is (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cccc(C(=O)N2CCOC[C@@H](Cc3ccncn3)C2)n1.
What is the InChIKey of (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is QDNYAIPYEBMDRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13-3-2-4-16(20-13)17(22)21-7-8-23-11-14(10-21)9-15-5-6-18-12-19-15/h2-6,12,14H,7-11H2,1H3/t14-/m0/s1.
What are the key properties of (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 312.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 95848128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).