1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3 — CID 136958912

IUPAC1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C11H12F3N3O3/c1-6-15-7(4-8(18)16-6)17-3-2-10(5-17,9(19)20)11(12,13)14/h4H,2-3,5H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyVYYWYRPIXTVPAM-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.92
Rot. Bonds2

About 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 136958912) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID136958912
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C11H12F3N3O3/c1-6-15-7(4-8(18)16-6)17-3-2-10(5-17,9(19)20)11(12,13)14/h4H,2-3,5H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyVYYWYRPIXTVPAM-UHFFFAOYSA-N
XLogP0.92
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 136958914
1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 137015817
3-(6-oxo-4-pyrrolidin-1-yl-1H-pyrimidin-2-yl)propanoic acid
CID 136345077
(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689835
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792253
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792255
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792257
(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954403
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136954404
(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954405
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958829
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958830

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 136958912) is 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc(=O)[nH]1.
What is the InChIKey of 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VYYWYRPIXTVPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-6-15-7(4-8(18)16-6)17-3-2-10(5-17,9(19)20)11(12,13)14/h4H,2-3,5H2,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136958912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).