5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid

C23H21N3O3 — CID 25186722

IUPAC5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC3CC3)c2)nc1
InChIInChI=1S/C23H21N3O3/c27-23(28)20-11-15(14-4-5-14)6-9-21(20)26-17-12-24-22(25-13-17)16-2-1-3-19(10-16)29-18-7-8-18/h1-3,6,9-14,18,26H,4-5,7-8H2,(H,27,28)
InChIKeyJBMZXGGPBNXZRF-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.00
Rot. Bonds7

About 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid (PubChem CID 25186722) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid
PubChem CID25186722
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC3CC3)c2)nc1
InChIInChI=1S/C23H21N3O3/c27-23(28)20-11-15(14-4-5-14)6-9-21(20)26-17-12-24-22(25-13-17)16-2-1-3-19(10-16)29-18-7-8-18/h1-3,6,9-14,18,26H,4-5,7-8H2,(H,27,28)
InChIKeyJBMZXGGPBNXZRF-UHFFFAOYSA-N
XLogP5.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid (CID 25186722) is 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC3CC3)c2)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is JBMZXGGPBNXZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c27-23(28)20-11-15(14-4-5-14)6-9-21(20)26-17-12-24-22(25-13-17)16-2-1-3-19(10-16)29-18-7-8-18/h1-3,6,9-14,18,26H,4-5,7-8H2,(H,27,28).
What are the key properties of 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 25186722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).