2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H8F3N3O5 — CID 79258128

IUPAC2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H8F3N3O5/c10-9(11,12)3-15(2-5(16)17)7(19)4-1-13-8(20)14-6(4)18/h1H,2-3H2,(H,16,17)(H2,13,14,18,20)
InChIKeyHOXRMWZVBOOCOK-UHFFFAOYSA-N
MW295.17 g/mol
LogP-0.85
Rot. Bonds4

About 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258128) has the molecular formula C9H8F3N3O5 and a molecular weight of 295.17 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258128
Molecular FormulaC9H8F3N3O5
Molecular Weight295.17 g/mol
Exact Mass295.04
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H8F3N3O5/c10-9(11,12)3-15(2-5(16)17)7(19)4-1-13-8(20)14-6(4)18/h1H,2-3H2,(H,16,17)(H2,13,14,18,20)
InChIKeyHOXRMWZVBOOCOK-UHFFFAOYSA-N
XLogP-0.85
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

(6-Hydroxy-1,3-Dimethyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidine-5-Carbonyl)glycine
CID 131700132
n3-Carboxymethylthymine
CID 15747554
2-(2,4-Dioxo-5-(trifluoromethyl)-3,4-dihydropyrimidin-1(2H)-yl)acetic acid
CID 54344909
2-[2-(Carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795983
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 107482660
N-(2-hydroxyethyl)-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 107483379
2-[2,4-Dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid
CID 132515333
2-(5-Carbamoyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
CID 28819630
N-[(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)methyl]Glycine
CID 15218503
N-{[6-Hydroxy-1,3-bis(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyl}glycine
CID 59313198
N-[(1,3-Dibutyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]glycine
CID 59313214

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258128) is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is HOXRMWZVBOOCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O5/c10-9(11,12)3-15(2-5(16)17)7(19)4-1-13-8(20)14-6(4)18/h1H,2-3H2,(H,16,17)(H2,13,14,18,20).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.17 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).