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

C26H25N5O3 — CID 46882361

IUPACN-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESO=C(NCc1ccco1)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C26H25N5O3/c32-25(28-18-23-2-1-15-34-23)20-5-3-19(4-6-20)24-11-12-27-26(30-24)29-21-7-9-22(10-8-21)31-13-16-33-17-14-31/h1-12,15H,13-14,16-18H2,(H,28,32)(H,27,29,30)
InChIKeyHKOUNDNKRVMCIE-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.25
Rot. Bonds7

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

N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 46882361) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID46882361
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESO=C(NCc1ccco1)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C26H25N5O3/c32-25(28-18-23-2-1-15-34-23)20-5-3-19(4-6-20)24-11-12-27-26(30-24)29-21-7-9-22(10-8-21)31-13-16-33-17-14-31/h1-12,15H,13-14,16-18H2,(H,28,32)(H,27,29,30)
InChIKeyHKOUNDNKRVMCIE-UHFFFAOYSA-N
XLogP4.25
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
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 N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 46882361) is N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is O=C(NCc1ccco1)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is HKOUNDNKRVMCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c32-25(28-18-23-2-1-15-34-23)20-5-3-19(4-6-20)24-11-12-27-26(30-24)29-21-7-9-22(10-8-21)31-13-16-33-17-14-31/h1-12,15H,13-14,16-18H2,(H,28,32)(H,27,29,30).
What are the key properties of N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 455.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 46882361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).