2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid

C18H21N3O3 — CID 23647244

IUPAC2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(OCC2CCCCC2)n1
InChIInChI=1S/C18H21N3O3/c22-17(23)14-8-4-5-9-15(14)20-16-10-11-19-18(21-16)24-12-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7,12H2,(H,22,23)(H,19,20,21)
InChIKeyAJFJKESCIZJWIX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.88
Rot. Bonds6

About 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid

2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647244) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647244
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(OCC2CCCCC2)n1
InChIInChI=1S/C18H21N3O3/c22-17(23)14-8-4-5-9-15(14)20-16-10-11-19-18(21-16)24-12-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7,12H2,(H,22,23)(H,19,20,21)
InChIKeyAJFJKESCIZJWIX-UHFFFAOYSA-N
XLogP3.88
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid (CID 23647244) is 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(OCC2CCCCC2)n1.
What is the InChIKey of 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is AJFJKESCIZJWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(23)14-8-4-5-9-15(14)20-16-10-11-19-18(21-16)24-12-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7,12H2,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylmethoxy)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).