2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide

C16H19ClN4O — CID 126429871

IUPAC2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCCc1nc(NCCNC(=O)c2ccccc2Cl)ncc1C
InChIInChI=1S/C16H19ClN4O/c1-3-14-11(2)10-20-16(21-14)19-9-8-18-15(22)12-6-4-5-7-13(12)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyPXKZYVSWGHUFEE-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.84
Rot. Bonds6

About 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide

2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide (PubChem CID 126429871) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide
PubChem CID126429871
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCCc1nc(NCCNC(=O)c2ccccc2Cl)ncc1C
InChIInChI=1S/C16H19ClN4O/c1-3-14-11(2)10-20-16(21-14)19-9-8-18-15(22)12-6-4-5-7-13(12)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyPXKZYVSWGHUFEE-UHFFFAOYSA-N
XLogP2.84
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.84
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

2-chloro-N-[2-[(6-methyl-2-pyridinyl)amino]ethyl]benzamide
CID 133313845
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-methylpyrimidine-4-carboxamide
CID 47049468
2-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571462
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
2-chloro-N-undecylbenzamide
CID 3373978
2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 174488816
2-chloro-N-(4-chlorobutyl)benzamide
CID 106845467
2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide
CID 133316217
N-[2-(2-aminopropanoylamino)ethyl]-2-chlorobenzamide
CID 119278708
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-methoxybenzamide
CID 40718510
2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 70703079
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide (CID 126429871) is 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide is CCc1nc(NCCNC(=O)c2ccccc2Cl)ncc1C.
What is the InChIKey of 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide?
The InChIKey is PXKZYVSWGHUFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-3-14-11(2)10-20-16(21-14)19-9-8-18-15(22)12-6-4-5-7-13(12)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide?
2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide has a molecular weight of 318.81 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 126429871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).