2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid

C12H14ClF3N4O4 — CID 123930875

IUPAC2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N(CCC(F)(F)F)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClF3N4O4/c1-3-11(2,9(21)22)19(5-4-12(14,15)16)8-7(20(23)24)6-17-10(13)18-8/h6H,3-5H2,1-2H3,(H,21,22)
InChIKeyNHGWEAZTORTGFH-UHFFFAOYSA-N
MW370.72 g/mol
LogP3.05
Rot. Bonds7

About 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid

2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid (PubChem CID 123930875) has the molecular formula C12H14ClF3N4O4 and a molecular weight of 370.72 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid
PubChem CID123930875
Molecular FormulaC12H14ClF3N4O4
Molecular Weight370.72 g/mol
Exact Mass370.07
IUPAC Name2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N(CCC(F)(F)F)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClF3N4O4/c1-3-11(2,9(21)22)19(5-4-12(14,15)16)8-7(20(23)24)6-17-10(13)18-8/h6H,3-5H2,1-2H3,(H,21,22)
InChIKeyNHGWEAZTORTGFH-UHFFFAOYSA-N
XLogP3.05
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid (CID 123930875) is 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid is CCC(C)(C(=O)O)N(CCC(F)(F)F)c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid?
The InChIKey is NHGWEAZTORTGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O4/c1-3-11(2,9(21)22)19(5-4-12(14,15)16)8-7(20(23)24)6-17-10(13)18-8/h6H,3-5H2,1-2H3,(H,21,22).
What are the key properties of 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid?
2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid has a molecular weight of 370.72 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitropyrimidin-4-yl)-(3,3,3-trifluoropropyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 123930875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).