(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C15H22N4O4 — CID 97117341

IUPAC(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(C(=O)c2cnc(N)nc2C)C1
InChIInChI=1S/C15H22N4O4/c1-10-11(8-17-14(16)18-10)12(20)19-6-3-4-15(9-19,13(21)22)5-7-23-2/h8H,3-7,9H2,1-2H3,(H,21,22)(H2,16,17,18)/t15-/m0/s1
InChIKeyAFMABLBBYWFWQL-HNNXBMFYSA-N
MW322.37 g/mol
LogP0.71
Rot. Bonds5

About (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 97117341) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID97117341
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(C(=O)c2cnc(N)nc2C)C1
InChIInChI=1S/C15H22N4O4/c1-10-11(8-17-14(16)18-10)12(20)19-6-3-4-15(9-19,13(21)22)5-7-23-2/h8H,3-7,9H2,1-2H3,(H,21,22)(H2,16,17,18)/t15-/m0/s1
InChIKeyAFMABLBBYWFWQL-HNNXBMFYSA-N
XLogP0.71
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-amino-4-methylpyrimidine-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 119070658
1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72895498
(3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid
CID 97126317
(3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121048
3-(2-methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 72865109
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97120972
1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 86283168
1-(1,5-dimethylpyrazole-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63134677
(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 97137422
(3R)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-N-cyclopentyl-3-methylpiperidine-3-carboxamide
CID 92632445
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72926896
(3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97137291

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 97117341) is (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCC[C@@]1(C(=O)O)CCCN(C(=O)c2cnc(N)nc2C)C1.
What is the InChIKey of (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is AFMABLBBYWFWQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-10-11(8-17-14(16)18-10)12(20)19-6-3-4-15(9-19,13(21)22)5-7-23-2/h8H,3-7,9H2,1-2H3,(H,21,22)(H2,16,17,18)/t15-/m0/s1.
What are the key properties of (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97117341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).