N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide

C23H25N5O2 — CID 24877791

IUPACN-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1
InChIInChI=1S/C23H25N5O2/c1-16-15-24-23(27-22(16)18-3-5-19(6-4-18)25-17(2)29)26-20-7-9-21(10-8-20)28-11-13-30-14-12-28/h3-10,15H,11-14H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyXRNNLWRNKTXVIA-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.99
Rot. Bonds5

About N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide

N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide (PubChem CID 24877791) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
PubChem CID24877791
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1
InChIInChI=1S/C23H25N5O2/c1-16-15-24-23(27-22(16)18-3-5-19(6-4-18)25-17(2)29)26-20-7-9-21(10-8-20)28-11-13-30-14-12-28/h3-10,15H,11-14H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyXRNNLWRNKTXVIA-UHFFFAOYSA-N
XLogP3.99
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide (CID 24877791) is N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1.
What is the InChIKey of N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is XRNNLWRNKTXVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16-15-24-23(27-22(16)18-3-5-19(6-4-18)25-17(2)29)26-20-7-9-21(10-8-20)28-11-13-30-14-12-28/h3-10,15H,11-14H2,1-2H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide?
N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 403.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 24877791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).