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

C14H21N3O3 — CID 136672028

IUPAC2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCC(C)c1nc(N2CCC(C(=O)O)CC2C)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-8(2)13-15-11(7-12(18)16-13)17-5-4-10(14(19)20)6-9(17)3/h7-10H,4-6H2,1-3H3,(H,19,20)(H,15,16,18)
InChIKeyXTDVLFKEFUFYPS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.58
Rot. Bonds3

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

2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 136672028) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID136672028
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCC(C)c1nc(N2CCC(C(=O)O)CC2C)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-8(2)13-15-11(7-12(18)16-13)17-5-4-10(14(19)20)6-9(17)3/h7-10H,4-6H2,1-3H3,(H,19,20)(H,15,16,18)
InChIKeyXTDVLFKEFUFYPS-UHFFFAOYSA-N
XLogP1.58
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 136672024
2-methyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136672026
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 136672027
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689827
3,3-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136689829
3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136689830
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689832
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-2-carboxylic acid
CID 136896338
3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896339
3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896342
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-2-carboxylic acid
CID 136896344
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136914106

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (CID 136672028) is 2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is CC(C)c1nc(N2CCC(C(=O)O)CC2C)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is XTDVLFKEFUFYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(2)13-15-11(7-12(18)16-13)17-5-4-10(14(19)20)6-9(17)3/h7-10H,4-6H2,1-3H3,(H,19,20)(H,15,16,18).
What are the key properties of 2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 136672028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).