N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide

C14H14BrClN4O — CID 106192847

IUPACN-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C14H14BrClN4O/c1-9-2-4-10(5-3-9)13(21)18-7-6-17-12-11(15)8-19-14(16)20-12/h2-5,8H,6-7H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyALOOJCVTJBTMFS-UHFFFAOYSA-N
MW369.65 g/mol
LogP3.04
Rot. Bonds5

About N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide

N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide (PubChem CID 106192847) has the molecular formula C14H14BrClN4O and a molecular weight of 369.65 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
PubChem CID106192847
Molecular FormulaC14H14BrClN4O
Molecular Weight369.65 g/mol
Exact Mass368.00
IUPAC NameN-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C14H14BrClN4O/c1-9-2-4-10(5-3-9)13(21)18-7-6-17-12-11(15)8-19-14(16)20-12/h2-5,8H,6-7H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyALOOJCVTJBTMFS-UHFFFAOYSA-N
XLogP3.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 53.04
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

N-[2-[(3-bromo-5-chloro-2-pyridinyl)amino]ethyl]-4-methylbenzamide
CID 114835711
4-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]benzamide
CID 60965045
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide
CID 71496994
N-[2-[(6-amino-3-pyridinyl)amino]ethyl]-4-methylbenzamide
CID 82331694
N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide
CID 116795563
4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol
CID 79076702
N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 60964745
N-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]ethyl]-4-methylbenzamide
CID 114385948
N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 136956187
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide (CID 106192847) is N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNc2nc(Cl)ncc2Br)cc1.
What is the InChIKey of N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide?
The InChIKey is ALOOJCVTJBTMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O/c1-9-2-4-10(5-3-9)13(21)18-7-6-17-12-11(15)8-19-14(16)20-12/h2-5,8H,6-7H2,1H3,(H,18,21)(H,17,19,20).
What are the key properties of N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide?
N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide has a molecular weight of 369.65 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 106192847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).