4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid

C18H19N3O5 — CID 56890009

IUPAC4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
SMILESCc1cccc(OC2(C(=O)O)CCN(C(=O)c3cnc[nH]c3=O)CC2)c1
InChIInChI=1S/C18H19N3O5/c1-12-3-2-4-13(9-12)26-18(17(24)25)5-7-21(8-6-18)16(23)14-10-19-11-20-15(14)22/h2-4,9-11H,5-8H2,1H3,(H,24,25)(H,19,20,22)
InChIKeyJEHQOXMBUUMUOR-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.22
Rot. Bonds4

About 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid

4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid (PubChem CID 56890009) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
PubChem CID56890009
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
SMILESCc1cccc(OC2(C(=O)O)CCN(C(=O)c3cnc[nH]c3=O)CC2)c1
InChIInChI=1S/C18H19N3O5/c1-12-3-2-4-13(9-12)26-18(17(24)25)5-7-21(8-6-18)16(23)14-10-19-11-20-15(14)22/h2-4,9-11H,5-8H2,1H3,(H,24,25)(H,19,20,22)
InChIKeyJEHQOXMBUUMUOR-UHFFFAOYSA-N
XLogP1.22
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenoxy)cyclopropane-1-carboxylic acid
CID 83920700
4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 70711344
1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
CID 56900428
1-[(4-aminocyclohexyl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
CID 56883083
3-(3-methylphenoxy)thiolane-3-carboxylic acid
CID 82236589
1-(2,5-dimethylfuran-3-carbonyl)-4-[(6-methyl-3-pyridinyl)oxy]piperidine-4-carboxylic acid
CID 56908031
5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one
CID 97113994
4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
CID 70788551
4-(6-oxo-1H-pyrimidine-5-carbonyl)piperazine-1-carbaldehyde
CID 110850252
1-[2-(methylamino)pyrimidine-5-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
CID 70773035
1-(5-methyl-1H-imidazole-2-carbonyl)-4-[(6-methyl-3-pyridinyl)oxy]piperidine-4-carboxylic acid
CID 56883763
5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 95728552

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid (CID 56890009) is 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid is Cc1cccc(OC2(C(=O)O)CCN(C(=O)c3cnc[nH]c3=O)CC2)c1.
What is the InChIKey of 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is JEHQOXMBUUMUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12-3-2-4-13(9-12)26-18(17(24)25)5-7-21(8-6-18)16(23)14-10-19-11-20-15(14)22/h2-4,9-11H,5-8H2,1H3,(H,24,25)(H,19,20,22).
What are the key properties of 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid?
4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56890009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).