2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid

C14H21N3O2 — CID 104690134

IUPAC2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCCC1CCCCCN1c1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C14H21N3O2/c1-3-11-7-5-4-6-8-17(11)14-15-9-12(13(18)19)10(2)16-14/h9,11H,3-8H2,1-2H3,(H,18,19)
InChIKeyMSGBXSWOBZBLRY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.64
Rot. Bonds3

About 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid

2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 104690134) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid
PubChem CID104690134
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCCC1CCCCCN1c1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C14H21N3O2/c1-3-11-7-5-4-6-8-17(11)14-15-9-12(13(18)19)10(2)16-14/h9,11H,3-8H2,1-2H3,(H,18,19)
InChIKeyMSGBXSWOBZBLRY-UHFFFAOYSA-N
XLogP2.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
2-[1-(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]acetic acid
CID 83180688
1-[2-(2-ethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-N-methylmethanamine
CID 83186290
2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553615
N-[[2-(2-ethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]methyl]-2-methylpropan-2-amine
CID 83178519
[2-(2-ethylpiperidin-1-yl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249279
N-cycloheptyl-2-(2-ethylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109263083
4-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidine-5-carboxylic acid
CID 83180576
[2-(2-ethylazepan-1-yl)pyrimidin-5-yl]methanamine
CID 104690773
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid
CID 83181663
2-(2,4-dimethylpiperidin-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 83181833
2-[2-(1H-indol-2-yl)piperidin-1-yl]-4-methylpyrimidine-5-carboxylic acid
CID 154868012

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid (CID 104690134) is 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid is CCC1CCCCCN1c1ncc(C(=O)O)c(C)n1.
What is the InChIKey of 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is MSGBXSWOBZBLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-11-7-5-4-6-8-17(11)14-15-9-12(13(18)19)10(2)16-14/h9,11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid?
2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepan-1-yl)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 104690134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).