4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide

C26H23ClN4O — CID 53108683

IUPAC4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(-c2cnc(NCc3ccccc3)nc2)cc1
InChIInChI=1S/C26H23ClN4O/c27-24-12-6-19(7-13-24)14-15-28-25(32)22-10-8-21(9-11-22)23-17-30-26(31-18-23)29-16-20-4-2-1-3-5-20/h1-13,17-18H,14-16H2,(H,28,32)(H,29,30,31)
InChIKeyXMALQSOSUUPCBM-UHFFFAOYSA-N
MW442.95 g/mol
LogP5.38
Rot. Bonds8

About 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide

4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide (PubChem CID 53108683) has the molecular formula C26H23ClN4O and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide
PubChem CID53108683
Molecular FormulaC26H23ClN4O
Molecular Weight442.95 g/mol
Exact Mass442.16
IUPAC Name4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(-c2cnc(NCc3ccccc3)nc2)cc1
InChIInChI=1S/C26H23ClN4O/c27-24-12-6-19(7-13-24)14-15-28-25(32)22-10-8-21(9-11-22)23-17-30-26(31-18-23)29-16-20-4-2-1-3-5-20/h1-13,17-18H,14-16H2,(H,28,32)(H,29,30,31)
InChIKeyXMALQSOSUUPCBM-UHFFFAOYSA-N
XLogP5.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[2-(benzylamino)pyrimidin-5-yl]benzamide
CID 53108687
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
N-[2-(4-chlorophenyl)ethyl]-2-[(2-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257024
6-[2-(4-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109158292
N-[2-(4-chlorophenyl)ethyl]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255694
N-(2-phenylethyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259381
N-[2-(3-chlorophenyl)ethyl]-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256254
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
4-[5-(4-chlorophenyl)triazol-1-yl]-N-(2-phenylethyl)benzamide
CID 16652416
N-[(4-methylphenyl)methyl]-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109256088
2-[2-(4-chlorophenyl)ethylamino]-N-propylpyrimidine-5-carboxamide
CID 109246522

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide (CID 53108683) is 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1)c1ccc(-c2cnc(NCc3ccccc3)nc2)cc1.
What is the InChIKey of 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide?
The InChIKey is XMALQSOSUUPCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O/c27-24-12-6-19(7-13-24)14-15-28-25(32)22-10-8-21(9-11-22)23-17-30-26(31-18-23)29-16-20-4-2-1-3-5-20/h1-13,17-18H,14-16H2,(H,28,32)(H,29,30,31).
What are the key properties of 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide?
4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide has a molecular weight of 442.95 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide is sourced from PubChem (CID 53108683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).