2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid

C13H19N3O3 — CID 114218802

IUPAC2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid
SMILESCCC1CN(c2nc(C)cc(C(=O)O)n2)CCCO1
InChIInChI=1S/C13H19N3O3/c1-3-10-8-16(5-4-6-19-10)13-14-9(2)7-11(15-13)12(17)18/h7,10H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyNDLJSRVOLDLQJH-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.49
Rot. Bonds3

About 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid

2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 114218802) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid
PubChem CID114218802
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid
SMILESCCC1CN(c2nc(C)cc(C(=O)O)n2)CCCO1
InChIInChI=1S/C13H19N3O3/c1-3-10-8-16(5-4-6-19-10)13-14-9(2)7-11(15-13)12(17)18/h7,10H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyNDLJSRVOLDLQJH-UHFFFAOYSA-N
XLogP1.49
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 131107872
2-(azepan-1-yl)-6-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4-carboxamide
CID 95739732
2-(5-ethyl-2-methylmorpholin-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553797
5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid
CID 114218452
2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107554334
6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid
CID 114219796
1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 114218460
6-methyl-2-(4-methylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109324688
[6-methyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324420
2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 72915833
N,N-diethyl-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321600
methyl 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)morpholin-2-yl]acetate
CID 115973733

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid (CID 114218802) is 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid is CCC1CN(c2nc(C)cc(C(=O)O)n2)CCCO1.
What is the InChIKey of 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is NDLJSRVOLDLQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-10-8-16(5-4-6-19-10)13-14-9(2)7-11(15-13)12(17)18/h7,10H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid?
2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 114218802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).