2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H8F3N3O5 — CID 79795305

IUPAC2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8F3N3O5/c1-8(6(18)19,9(10,11)12)15-5(17)3-2-4(16)14-7(20)13-3/h2H,1H3,(H,15,17)(H,18,19)(H2,13,14,16,20)
InChIKeyJNANTXVRPRXBTP-UHFFFAOYSA-N
MW295.17 g/mol
LogP-0.80
Rot. Bonds3

About 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79795305) has the molecular formula C9H8F3N3O5 and a molecular weight of 295.17 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79795305
Molecular FormulaC9H8F3N3O5
Molecular Weight295.17 g/mol
Exact Mass295.04
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8F3N3O5/c1-8(6(18)19,9(10,11)12)15-5(17)3-2-4(16)14-7(20)13-3/h2H,1H3,(H,15,17)(H,18,19)(H2,13,14,16,20)
InChIKeyJNANTXVRPRXBTP-UHFFFAOYSA-N
XLogP-0.80
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79795305) is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is JNANTXVRPRXBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O5/c1-8(6(18)19,9(10,11)12)15-5(17)3-2-4(16)14-7(20)13-3/h2H,1H3,(H,15,17)(H,18,19)(H2,13,14,16,20).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 295.17 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79795305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).