2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid

C18H21FN2O2 — CID 123949825

IUPAC2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid
SMILESCCC(C)C(C)Cc1cnc(-c2cccc(F)c2C(=O)O)nc1
InChIInChI=1S/C18H21FN2O2/c1-4-11(2)12(3)8-13-9-20-17(21-10-13)14-6-5-7-15(19)16(14)18(22)23/h5-7,9-12H,4,8H2,1-3H3,(H,22,23)
InChIKeyFYSUYULTUHBUNB-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.21
Rot. Bonds6

About 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid

2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid (PubChem CID 123949825) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid
PubChem CID123949825
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid
SMILESCCC(C)C(C)Cc1cnc(-c2cccc(F)c2C(=O)O)nc1
InChIInChI=1S/C18H21FN2O2/c1-4-11(2)12(3)8-13-9-20-17(21-10-13)14-6-5-7-15(19)16(14)18(22)23/h5-7,9-12H,4,8H2,1-3H3,(H,22,23)
InChIKeyFYSUYULTUHBUNB-UHFFFAOYSA-N
XLogP4.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid?
The IUPAC name of 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid (CID 123949825) is 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid is CCC(C)C(C)Cc1cnc(-c2cccc(F)c2C(=O)O)nc1.
What is the InChIKey of 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid?
The InChIKey is FYSUYULTUHBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-4-11(2)12(3)8-13-9-20-17(21-10-13)14-6-5-7-15(19)16(14)18(22)23/h5-7,9-12H,4,8H2,1-3H3,(H,22,23).
What are the key properties of 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid?
2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid has a molecular weight of 316.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dimethylpentyl)pyrimidin-2-yl]-6-fluorobenzoic acid is sourced from PubChem (CID 123949825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).