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

C21H21N5O2 — CID 25061438

IUPAC4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C21H21N5O2/c22-20(27)16-3-1-15(2-4-16)19-9-10-23-21(25-19)24-17-5-7-18(8-6-17)26-11-13-28-14-12-26/h1-10H,11-14H2,(H2,22,27)(H,23,24,25)
InChIKeyVQSBCCFCEYSUBI-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.82
Rot. Bonds5

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

4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 25061438) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID25061438
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C21H21N5O2/c22-20(27)16-3-1-15(2-4-16)19-9-10-23-21(25-19)24-17-5-7-18(8-6-17)26-11-13-28-14-12-26/h1-10H,11-14H2,(H2,22,27)(H,23,24,25)
InChIKeyVQSBCCFCEYSUBI-UHFFFAOYSA-N
XLogP2.82
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 9865515
CID 9865515
CID 5291
CID 5291
CID 25062766
CID 25062766
CID 57990869
CID 57990869
CID 4369496
CID 4369496
CID 57340686
CID 57340686
CID 24963046
CID 24963046
CID 11497471
CID 11497471
CID 57340685
CID 57340685
CID 9864718
CID 9864718
CID 129010136
CID 129010136
CID 5328637
CID 5328637

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 25061438) is 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is VQSBCCFCEYSUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-20(27)16-3-1-15(2-4-16)19-9-10-23-21(25-19)24-17-5-7-18(8-6-17)26-11-13-28-14-12-26/h1-10H,11-14H2,(H2,22,27)(H,23,24,25).
What are the key properties of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 375.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25061438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).