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

C21H21N5O3 — CID 23647263

IUPAC2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C21H21N5O3/c27-20(28)17-3-1-2-4-18(17)24-19-9-10-22-21(25-19)23-15-5-7-16(8-6-15)26-11-13-29-14-12-26/h1-10H,11-14H2,(H,27,28)(H2,22,23,24,25)
InChIKeyCQEYCBQCCXTCKH-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.50
Rot. Bonds6

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

2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647263) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647263
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C21H21N5O3/c27-20(28)17-3-1-2-4-18(17)24-19-9-10-22-21(25-19)23-15-5-7-16(8-6-15)26-11-13-29-14-12-26/h1-10H,11-14H2,(H,27,28)(H2,22,23,24,25)
InChIKeyCQEYCBQCCXTCKH-UHFFFAOYSA-N
XLogP3.50
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 23647263) is 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CQEYCBQCCXTCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-20(28)17-3-1-2-4-18(17)24-19-9-10-22-21(25-19)23-15-5-7-16(8-6-15)26-11-13-29-14-12-26/h1-10H,11-14H2,(H,27,28)(H2,22,23,24,25).
What are the key properties of 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).