N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide

C14H16BrN5O — CID 116795563

IUPACN-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2nc(N)cc(Br)n2)cc1
InChIInChI=1S/C14H16BrN5O/c1-9-2-4-10(5-3-9)13(21)17-6-7-18-14-19-11(15)8-12(16)20-14/h2-5,8H,6-7H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyVWAJRJXZQKRJQX-UHFFFAOYSA-N
MW350.22 g/mol
LogP1.97
Rot. Bonds5

About N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide

N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide (PubChem CID 116795563) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide
PubChem CID116795563
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC NameN-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2nc(N)cc(Br)n2)cc1
InChIInChI=1S/C14H16BrN5O/c1-9-2-4-10(5-3-9)13(21)17-6-7-18-14-19-11(15)8-12(16)20-14/h2-5,8H,6-7H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyVWAJRJXZQKRJQX-UHFFFAOYSA-N
XLogP1.97
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(6-amino-3-pyridinyl)amino]ethyl]-4-methylbenzamide
CID 82331694
2-amino-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 62788957
N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 60964745
4-bromo-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 122325605
N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 106192847
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
N-[2-[(3-bromo-5-chloro-2-pyridinyl)amino]ethyl]-4-methylbenzamide
CID 114835711
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
4-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]benzamide
CID 60965045
5-bromo-N-[2-[(4-methylbenzoyl)amino]ethyl]thiophene-3-carboxamide
CID 60964591
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide (CID 116795563) is N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNc2nc(N)cc(Br)n2)cc1.
What is the InChIKey of N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide?
The InChIKey is VWAJRJXZQKRJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-9-2-4-10(5-3-9)13(21)17-6-7-18-14-19-11(15)8-12(16)20-14/h2-5,8H,6-7H2,1H3,(H,17,21)(H3,16,18,19,20).
What are the key properties of N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide?
N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide has a molecular weight of 350.22 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 116795563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).