2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid

C18H12ClF2N3O2 — CID 58134231

IUPAC2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1cc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H12ClF2N3O2/c19-13-6-3-11(7-14(13)21)15-8-16(22-9-17(25)26)24-18(23-15)10-1-4-12(20)5-2-10/h1-8H,9H2,(H,25,26)(H,22,23,24)
InChIKeyHYVCSDVKGXDUOJ-UHFFFAOYSA-N
MW375.76 g/mol
LogP4.24
Rot. Bonds5

About 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid

2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid (PubChem CID 58134231) has the molecular formula C18H12ClF2N3O2 and a molecular weight of 375.76 g/mol. Its IUPAC name is 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid
PubChem CID58134231
Molecular FormulaC18H12ClF2N3O2
Molecular Weight375.76 g/mol
Exact Mass375.06
IUPAC Name2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1cc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H12ClF2N3O2/c19-13-6-3-11(7-14(13)21)15-8-16(22-9-17(25)26)24-18(23-15)10-1-4-12(20)5-2-10/h1-8H,9H2,(H,25,26)(H,22,23,24)
InChIKeyHYVCSDVKGXDUOJ-UHFFFAOYSA-N
XLogP4.24
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid (CID 58134231) is 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid is O=C(O)CNc1cc(-c2ccc(Cl)c(F)c2)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid?
The InChIKey is HYVCSDVKGXDUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O2/c19-13-6-3-11(7-14(13)21)15-8-16(22-9-17(25)26)24-18(23-15)10-1-4-12(20)5-2-10/h1-8H,9H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid?
2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid has a molecular weight of 375.76 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetic acid is sourced from PubChem (CID 58134231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).