4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid

C12H17N3O3 — CID 137015803

IUPAC4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCc1nc(N2CCC(C)(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-8-13-9(7-10(16)14-8)15-5-3-12(2,4-6-15)11(17)18/h7H,3-6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyUFZNSDGBPRZTCM-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.77
Rot. Bonds2

About 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid

4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 137015803) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID137015803
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCc1nc(N2CCC(C)(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-8-13-9(7-10(16)14-8)15-5-3-12(2,4-6-15)11(17)18/h7H,3-6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyUFZNSDGBPRZTCM-UHFFFAOYSA-N
XLogP0.77
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 135592113
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136794221
(3R)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136914110
4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136949005
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 136958795
4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958918
2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
CID 136957952
[4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 139434669
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 136959737
2-methyl-4-(4-propylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136957344
2-methyl-2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid
CID 136972363
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
CID 136973219

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (CID 137015803) is 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is Cc1nc(N2CCC(C)(C(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is UFZNSDGBPRZTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-13-9(7-10(16)14-8)15-5-3-12(2,4-6-15)11(17)18/h7H,3-6H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 137015803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).