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

C17H20N4O2 — CID 23647248

IUPAC2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C17H20N4O2/c22-16(23)13-8-4-5-9-14(13)20-15-10-11-18-17(21-15)19-12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7H2,(H,22,23)(H2,18,19,20,21)
InChIKeyXODSMCJIGYTIGJ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.66
Rot. Bonds5

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

2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647248) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647248
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C17H20N4O2/c22-16(23)13-8-4-5-9-14(13)20-15-10-11-18-17(21-15)19-12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7H2,(H,22,23)(H2,18,19,20,21)
InChIKeyXODSMCJIGYTIGJ-UHFFFAOYSA-N
XLogP3.66
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid (CID 23647248) is 2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(NC2CCCCC2)n1.
What is the InChIKey of 2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is XODSMCJIGYTIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-16(23)13-8-4-5-9-14(13)20-15-10-11-18-17(21-15)19-12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7H2,(H,22,23)(H2,18,19,20,21).
What are the key properties of 2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).