1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H11F3N4O3 — CID 136958911

IUPAC1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNc1c(N2CCC(C(=O)O)(C(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)9(8(19)20)1-2-17(3-9)6-5(14)7(18)16-4-15-6/h4H,1-3,14H2,(H,19,20)(H,15,16,18)
InChIKeyKHEAQNHKKPZZDV-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.20
Rot. Bonds2

About 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 136958911) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID136958911
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Name1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNc1c(N2CCC(C(=O)O)(C(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)9(8(19)20)1-2-17(3-9)6-5(14)7(18)16-4-15-6/h4H,1-3,14H2,(H,19,20)(H,15,16,18)
InChIKeyKHEAQNHKKPZZDV-UHFFFAOYSA-N
XLogP0.20
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 137015817
(3S,4S)-1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136689836
3-amino-1-(5-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689861
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958827
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 136958877
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 136958882
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136958915
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 136959257
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136959739
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 137015812
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692049

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 136958911) is 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Nc1c(N2CCC(C(=O)O)(C(F)(F)F)C2)nc[nH]c1=O.
What is the InChIKey of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KHEAQNHKKPZZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c11-10(12,13)9(8(19)20)1-2-17(3-9)6-5(14)7(18)16-4-15-6/h4H,1-3,14H2,(H,19,20)(H,15,16,18).
What are the key properties of 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.22 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136958911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).