3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid

C17H26N4O2 — CID 70750891

IUPAC3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCN(C)c1ncc(CN2CCCC(CC3CC3)(C(=O)O)C2)cn1
InChIInChI=1S/C17H26N4O2/c1-20(2)16-18-9-14(10-19-16)11-21-7-3-6-17(12-21,15(22)23)8-13-4-5-13/h9-10,13H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyOHQBGVXSWSUDJJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.01
Rot. Bonds6

About 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid

3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 70750891) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid
PubChem CID70750891
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCN(C)c1ncc(CN2CCCC(CC3CC3)(C(=O)O)C2)cn1
InChIInChI=1S/C17H26N4O2/c1-20(2)16-18-9-14(10-19-16)11-21-7-3-6-17(12-21,15(22)23)8-13-4-5-13/h9-10,13H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyOHQBGVXSWSUDJJ-UHFFFAOYSA-N
XLogP2.01
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Cyclopropylmethyl)-1-(2-pyrimidinylmethyl)-3-piperidinecarboxylic acid
CID 72934927
(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97152625
(2S)-6-(2-propan-2-ylpyrimidin-4-yl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 164638010
2-[3-Methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 168150292
2-Methyl-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoic acid
CID 168150362
1-[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropane-1-carboxylic acid
CID 168150436
2-[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoic acid
CID 168150454
3-[1-(5-Fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891
1-(5-Fluoropyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid
CID 104605915
1-(5-Fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 104605916
3-[1-(5-Fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid
CID 104605986
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-3-yl]-2-methylpropanoic acid
CID 104606022

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid (CID 70750891) is 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid is CN(C)c1ncc(CN2CCCC(CC3CC3)(C(=O)O)C2)cn1.
What is the InChIKey of 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is OHQBGVXSWSUDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-20(2)16-18-9-14(10-19-16)11-21-7-3-6-17(12-21,15(22)23)8-13-4-5-13/h9-10,13H,3-8,11-12H2,1-2H3,(H,22,23).
What are the key properties of 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid?
3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70750891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).