N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide

C17H21ClN4O — CID 133334324

IUPACN-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide
SMILESCC(C)(C)c1nccc(NCCNC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-17(2,3)16-21-9-8-14(22-16)19-10-11-20-15(23)12-4-6-13(18)7-5-12/h4-9H,10-11H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyZWQRCHIQXFMIGE-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.27
Rot. Bonds5

About N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide

N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide (PubChem CID 133334324) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide
PubChem CID133334324
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC NameN-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide
SMILESCC(C)(C)c1nccc(NCCNC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-17(2,3)16-21-9-8-14(22-16)19-10-11-20-15(23)12-4-6-13(18)7-5-12/h4-9H,10-11H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyZWQRCHIQXFMIGE-UHFFFAOYSA-N
XLogP3.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[(6-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 133392057
4-chloro-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]benzamide
CID 133433473
2-tert-butyl-N-(2-hydroxyethyl)pyrimidine-4-carboxamide
CID 167216038
4-chloro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700446
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
2-chloro-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 34990121
4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56698960
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-4-chlorobenzamide
CID 110294332
2-[(4-chlorobenzoyl)amino]ethylazanium chloride
CID 43834591
4-tert-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 51064630
4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314519

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide (CID 133334324) is N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide is CC(C)(C)c1nccc(NCCNC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide?
The InChIKey is ZWQRCHIQXFMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-17(2,3)16-21-9-8-14(22-16)19-10-11-20-15(23)12-4-6-13(18)7-5-12/h4-9H,10-11H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide?
N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide has a molecular weight of 332.84 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-tert-butylpyrimidin-4-yl)amino]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 133334324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).