N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide

C28H29N5O — CID 46331386

IUPACN-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
SMILESCCN(CCNC(=O)c1cccc(Nc2ccnc(-c3ccccc3)n2)c1)Cc1ccccc1
InChIInChI=1S/C28H29N5O/c1-2-33(21-22-10-5-3-6-11-22)19-18-30-28(34)24-14-9-15-25(20-24)31-26-16-17-29-27(32-26)23-12-7-4-8-13-23/h3-17,20H,2,18-19,21H2,1H3,(H,30,34)(H,29,31,32)
InChIKeyCAVZWUHYYIZEQK-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.14
Rot. Bonds10

About N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide

N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide (PubChem CID 46331386) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
PubChem CID46331386
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC NameN-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
SMILESCCN(CCNC(=O)c1cccc(Nc2ccnc(-c3ccccc3)n2)c1)Cc1ccccc1
InChIInChI=1S/C28H29N5O/c1-2-33(21-22-10-5-3-6-11-22)19-18-30-28(34)24-14-9-15-25(20-24)31-26-16-17-29-27(32-26)23-12-7-4-8-13-23/h3-17,20H,2,18-19,21H2,1H3,(H,30,34)(H,29,31,32)
InChIKeyCAVZWUHYYIZEQK-UHFFFAOYSA-N
XLogP5.14
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylpropyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331360
3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 46331407
N-benzyl-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331347
N-[(4-fluorophenyl)methyl]-3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331192
N-[2-(diethylamino)ethyl]-3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 50783608
N-[3-(diethylamino)propyl]-3-[(6-phenylpyridazin-3-yl)amino]benzamide
CID 50778604
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 46331137
N-(3,4-dimethoxyphenyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331382
1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone
CID 117089370
N-[(4-methoxyphenyl)methyl]-3-[[2-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46331135
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
CID 46331193
3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid
CID 113193722

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide (CID 46331386) is N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide is CCN(CCNC(=O)c1cccc(Nc2ccnc(-c3ccccc3)n2)c1)Cc1ccccc1.
What is the InChIKey of N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide?
The InChIKey is CAVZWUHYYIZEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-2-33(21-22-10-5-3-6-11-22)19-18-30-28(34)24-14-9-15-25(20-24)31-26-16-17-29-27(32-26)23-12-7-4-8-13-23/h3-17,20H,2,18-19,21H2,1H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide?
N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide has a molecular weight of 451.57 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 46331386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).