1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid

C21H17ClFN3O3 — CID 70795850

IUPAC1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(F)c(-c2cc(NC3(C(=O)O)CC3)nc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H17ClFN3O3/c1-29-14-6-7-16(23)15(10-14)17-11-18(26-21(8-9-21)20(27)28)25-19(24-17)12-2-4-13(22)5-3-12/h2-7,10-11H,8-9H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyITLYPOUNQNQQCW-UHFFFAOYSA-N
MW413.84 g/mol
LogP4.64
Rot. Bonds6

About 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid

1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid (PubChem CID 70795850) has the molecular formula C21H17ClFN3O3 and a molecular weight of 413.84 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid
PubChem CID70795850
Molecular FormulaC21H17ClFN3O3
Molecular Weight413.84 g/mol
Exact Mass413.09
IUPAC Name1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(F)c(-c2cc(NC3(C(=O)O)CC3)nc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H17ClFN3O3/c1-29-14-6-7-16(23)15(10-14)17-11-18(26-21(8-9-21)20(27)28)25-19(24-17)12-2-4-13(22)5-3-12/h2-7,10-11H,8-9H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyITLYPOUNQNQQCW-UHFFFAOYSA-N
XLogP4.64
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid (CID 70795850) is 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid is COc1ccc(F)c(-c2cc(NC3(C(=O)O)CC3)nc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is ITLYPOUNQNQQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3/c1-29-14-6-7-16(23)15(10-14)17-11-18(26-21(8-9-21)20(27)28)25-19(24-17)12-2-4-13(22)5-3-12/h2-7,10-11H,8-9H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid?
1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 413.84 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70795850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).