4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide

C21H21BrN4O — CID 58702374

IUPAC4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1ccc(Br)cc1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H21BrN4O/c1-3-26(20(27)17-9-11-18(22)12-10-17)19-13-14-23-21(25-19)24-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyMHHHMTKKSCYHQL-HNNXBMFYSA-N
MW425.33 g/mol
LogP5.08
Rot. Bonds6

About 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide

4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (PubChem CID 58702374) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
PubChem CID58702374
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1ccc(Br)cc1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H21BrN4O/c1-3-26(20(27)17-9-11-18(22)12-10-17)19-13-14-23-21(25-19)24-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyMHHHMTKKSCYHQL-HNNXBMFYSA-N
XLogP5.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-methyl-N-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
CID 11210607
3-chloro-N-ethyl-2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
CID 58702480
N-[2-(dimethylamino)ethyl]-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702530
N-[2-(propan-2-ylamino)pyrimidin-4-yl]-N-propylnaphthalene-2-carboxamide
CID 58702684
3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
CID 58702411
2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
CID 58702294
4-N-benzyl-4-N-methyl-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890671
4-N-(4-bromophenyl)-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890739
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46886166
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 58702347
N-benzyl-N-ethyl-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109256485
1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208104

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (CID 58702374) is 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is CCN(C(=O)c1ccc(Br)cc1)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is MHHHMTKKSCYHQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-3-26(20(27)17-9-11-18(22)12-10-17)19-13-14-23-21(25-19)24-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 425.33 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 58702374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).