N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide

C17H28N4O4 — CID 122191181

IUPACN-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide
SMILESCOc1nc(N2CCCOCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C17H28N4O4/c1-17(2,3)11-12(22)18-13-14(23-4)19-16(20-15(13)24-5)21-7-6-9-25-10-8-21/h6-11H2,1-5H3,(H,18,22)
InChIKeyUNQVKADEIBFAEA-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.10
Rot. Bonds5

About N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide

N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide (PubChem CID 122191181) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide
PubChem CID122191181
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC NameN-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide
SMILESCOc1nc(N2CCCOCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C17H28N4O4/c1-17(2,3)11-12(22)18-13-14(23-4)19-16(20-15(13)24-5)21-7-6-9-25-10-8-21/h6-11H2,1-5H3,(H,18,22)
InChIKeyUNQVKADEIBFAEA-UHFFFAOYSA-N
XLogP2.10
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,6-dimethoxy-2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl)-3,3-dimethylbutanamide
CID 66653331
N-(4,6-dimethoxy-2-thiomorpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide
CID 122191179
N-[2-(4,4-difluoropiperidin-1-yl)-4,6-dimethoxypyrimidin-5-yl]-3,3-dimethylbutanamide
CID 122191180
N-(4,6-dimethoxy-2-piperidin-1-ylpyrimidin-5-yl)-3,3-dimethylbutanamide
CID 122191182
N-[2-(3,3-difluoroazetidin-1-yl)-4,6-dimethoxypyrimidin-5-yl]-3,3-dimethylbutanamide
CID 122191183
N-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)-3,3-dimethylbutanamide
CID 122191184
N-[4,6-dimethoxy-2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-3,3-dimethylbutanamide
CID 122191185
N-[4,6-dimethoxy-2-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide
CID 122191186
N-[4,6-dimethoxy-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide
CID 122191187
N-[4,6-dimethoxy-2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]-4-methylpentanamide
CID 122191418
N-[4,6-dimethoxy-2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]-3-methylbutanamide
CID 122191420
N-[4,6-dimethoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-3,3-dimethylbutanamide
CID 122191188

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide (CID 122191181) is N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide is COc1nc(N2CCCOCC2)nc(OC)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide?
The InChIKey is UNQVKADEIBFAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-17(2,3)11-12(22)18-13-14(23-4)19-16(20-15(13)24-5)21-7-6-9-25-10-8-21/h6-11H2,1-5H3,(H,18,22).
What are the key properties of N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide?
N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide has a molecular weight of 352.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethoxy-2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 122191181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).