2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide

C21H21ClN6O2 — CID 90667135

IUPAC2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C21H21ClN6O2/c22-17-13-24-21(27-20(17)26-18-4-2-1-3-16(18)19(23)29)25-14-5-7-15(8-6-14)28-9-11-30-12-10-28/h1-8,13H,9-12H2,(H2,23,29)(H2,24,25,26,27)
InChIKeyNRYVQEKXEUGDJJ-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.55
Rot. Bonds6

About 2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 90667135) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID90667135
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C21H21ClN6O2/c22-17-13-24-21(27-20(17)26-18-4-2-1-3-16(18)19(23)29)25-14-5-7-15(8-6-14)28-9-11-30-12-10-28/h1-8,13H,9-12H2,(H2,23,29)(H2,24,25,26,27)
InChIKeyNRYVQEKXEUGDJJ-UHFFFAOYSA-N
XLogP3.55
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.55
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-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (CID 90667135) is 2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is NRYVQEKXEUGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c22-17-13-24-21(27-20(17)26-18-4-2-1-3-16(18)19(23)29)25-14-5-7-15(8-6-14)28-9-11-30-12-10-28/h1-8,13H,9-12H2,(H2,23,29)(H2,24,25,26,27).
What are the key properties of 2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 424.89 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 90667135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).