2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H12F3N3O3 — CID 137015883

IUPAC2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nc(NC(C)(C(=O)O)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H12F3N3O3/c1-3-5-14-6(4-7(17)15-5)16-9(2,8(18)19)10(11,12)13/h4H,3H2,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyYSCFGITVPGYMNU-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.15
Rot. Bonds4

About 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 137015883) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID137015883
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nc(NC(C)(C(=O)O)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H12F3N3O3/c1-3-5-14-6(4-7(17)15-5)16-9(2,8(18)19)10(11,12)13/h4H,3H2,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyYSCFGITVPGYMNU-UHFFFAOYSA-N
XLogP1.15
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959230
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959233
3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959291
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 136959292
3,3,3-trifluoro-2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959293
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 137015876
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958426
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958430
2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958600
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 136958601
2-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958602
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 136958604

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 137015883) is 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1nc(NC(C)(C(=O)O)C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is YSCFGITVPGYMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-3-5-14-6(4-7(17)15-5)16-9(2,8(18)19)10(11,12)13/h4H,3H2,1-2H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 279.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 137015883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).