2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid

C20H15ClFN3O2 — CID 25188386

IUPAC2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(Cl)ccc2F)nc1
InChIInChI=1S/C20H15ClFN3O2/c21-13-4-5-17(22)15(8-13)19-23-9-14(10-24-19)25-18-6-3-12(11-1-2-11)7-16(18)20(26)27/h3-11,25H,1-2H2,(H,26,27)
InChIKeyHJRZGFKZXJNMLD-UHFFFAOYSA-N
MW383.81 g/mol
LogP5.26
Rot. Bonds5

About 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid

2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid (PubChem CID 25188386) has the molecular formula C20H15ClFN3O2 and a molecular weight of 383.81 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid
PubChem CID25188386
Molecular FormulaC20H15ClFN3O2
Molecular Weight383.81 g/mol
Exact Mass383.08
IUPAC Name2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(Cl)ccc2F)nc1
InChIInChI=1S/C20H15ClFN3O2/c21-13-4-5-17(22)15(8-13)19-23-9-14(10-24-19)25-18-6-3-12(11-1-2-11)7-16(18)20(26)27/h3-11,25H,1-2H2,(H,26,27)
InChIKeyHJRZGFKZXJNMLD-UHFFFAOYSA-N
XLogP5.26
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.81
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid?
The IUPAC name of 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid (CID 25188386) is 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid.
What is the SMILES notation for 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid?
The canonical SMILES for 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(Cl)ccc2F)nc1.
What is the InChIKey of 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid?
The InChIKey is HJRZGFKZXJNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2/c21-13-4-5-17(22)15(8-13)19-23-9-14(10-24-19)25-18-6-3-12(11-1-2-11)7-16(18)20(26)27/h3-11,25H,1-2H2,(H,26,27).
What are the key properties of 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid?
2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid has a molecular weight of 383.81 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid is sourced from PubChem (CID 25188386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).