4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid

C22H29N5O4 — CID 69050918

IUPAC4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2cnc(OCC3CCN(C(=O)O)CC3)nc2)cc1
InChIInChI=1S/C22H29N5O4/c1-26(2)12-9-23-20(28)18-5-3-17(4-6-18)19-13-24-21(25-14-19)31-15-16-7-10-27(11-8-16)22(29)30/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,23,28)(H,29,30)
InChIKeyOLNGVHMGPFQFHE-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.20
Rot. Bonds8

About 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid

4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 69050918) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID69050918
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2cnc(OCC3CCN(C(=O)O)CC3)nc2)cc1
InChIInChI=1S/C22H29N5O4/c1-26(2)12-9-23-20(28)18-5-3-17(4-6-18)19-13-24-21(25-14-19)31-15-16-7-10-27(11-8-16)22(29)30/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,23,28)(H,29,30)
InChIKeyOLNGVHMGPFQFHE-UHFFFAOYSA-N
XLogP2.20
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69050390
4-[[4-[4-(dimethylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 141216978
4-[[5-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69051251
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 25103232
4-[[4-[6-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]-2-(methoxymethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 68894262
4-N-cycloheptyl-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
CID 109045756
2-(4-benzylpiperidin-1-yl)-N-[2-(dimethylamino)ethyl]pyrimidine-5-carboxamide
CID 109252740
4-[[[4-(2-hydroxypropan-2-yl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 90981749
propan-2-yl 4-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24996555
4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 91480032
N-[2-(dimethylamino)ethyl]-4-(2,6-diphenyl-4-pyridinyl)benzamide;dihydrochloride
CID 67598283

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid (CID 69050918) is 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid is CN(C)CCNC(=O)c1ccc(-c2cnc(OCC3CCN(C(=O)O)CC3)nc2)cc1.
What is the InChIKey of 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is OLNGVHMGPFQFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-26(2)12-9-23-20(28)18-5-3-17(4-6-18)19-13-24-21(25-14-19)31-15-16-7-10-27(11-8-16)22(29)30/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,23,28)(H,29,30).
What are the key properties of 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 427.51 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69050918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).