1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

C20H25N3O4 — CID 70718212

IUPAC1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
SMILESCOCc1ncc(CN2CCC(Oc3ccccc3C)(C(=O)O)CC2)cn1
InChIInChI=1S/C20H25N3O4/c1-15-5-3-4-6-17(15)27-20(19(24)25)7-9-23(10-8-20)13-16-11-21-18(14-26-2)22-12-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,25)
InChIKeyKELKLBQPVDHTNV-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.43
Rot. Bonds7

About 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid (PubChem CID 70718212) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
PubChem CID70718212
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
SMILESCOCc1ncc(CN2CCC(Oc3ccccc3C)(C(=O)O)CC2)cn1
InChIInChI=1S/C20H25N3O4/c1-15-5-3-4-6-17(15)27-20(19(24)25)7-9-23(10-8-20)13-16-11-21-18(14-26-2)22-12-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,25)
InChIKeyKELKLBQPVDHTNV-UHFFFAOYSA-N
XLogP2.43
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
CID 70776089
1-[(2-ethylpyrimidin-5-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
CID 70710195
4-(2-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 56901351
1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 56905537
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 95896346
1-[(2-amino-3-pyridinyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
CID 70757151
4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid
CID 95862242
4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid
CID 95867518
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70780530
4-(2-methylphenoxy)-1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid
CID 56889702
1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]
CID 50952558

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid (CID 70718212) is 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid is COCc1ncc(CN2CCC(Oc3ccccc3C)(C(=O)O)CC2)cn1.
What is the InChIKey of 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
The InChIKey is KELKLBQPVDHTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-15-5-3-4-6-17(15)27-20(19(24)25)7-9-23(10-8-20)13-16-11-21-18(14-26-2)22-12-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,25).
What are the key properties of 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid is sourced from PubChem (CID 70718212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).