2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid

C14H10Cl2F3N3O2 — CID 91926674

IUPAC2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(-c2cc(Cl)ccc2Cl)cc(C(F)(F)F)n1
InChIInChI=1S/C14H10Cl2F3N3O2/c1-22(6-12(23)24)13-20-10(5-11(21-13)14(17,18)19)8-4-7(15)2-3-9(8)16/h2-5H,6H2,1H3,(H,23,24)
InChIKeyVQUGQBWHOPUERF-UHFFFAOYSA-N
MW380.15 g/mol
LogP3.99
Rot. Bonds4

About 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid

2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid (PubChem CID 91926674) has the molecular formula C14H10Cl2F3N3O2 and a molecular weight of 380.15 g/mol. Its IUPAC name is 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid
PubChem CID91926674
Molecular FormulaC14H10Cl2F3N3O2
Molecular Weight380.15 g/mol
Exact Mass379.01
IUPAC Name2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(-c2cc(Cl)ccc2Cl)cc(C(F)(F)F)n1
InChIInChI=1S/C14H10Cl2F3N3O2/c1-22(6-12(23)24)13-20-10(5-11(21-13)14(17,18)19)8-4-7(15)2-3-9(8)16/h2-5H,6H2,1H3,(H,23,24)
InChIKeyVQUGQBWHOPUERF-UHFFFAOYSA-N
XLogP3.99
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid (CID 91926674) is 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid is CN(CC(=O)O)c1nc(-c2cc(Cl)ccc2Cl)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid?
The InChIKey is VQUGQBWHOPUERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O2/c1-22(6-12(23)24)13-20-10(5-11(21-13)14(17,18)19)8-4-7(15)2-3-9(8)16/h2-5H,6H2,1H3,(H,23,24).
What are the key properties of 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid?
2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid has a molecular weight of 380.15 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 91926674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).