3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

C19H24BrN5O — CID 122326664

IUPAC3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1nc(NCCNC(=O)c2cccc(Br)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C19H24BrN5O/c1-14-23-17(13-18(24-14)25-10-3-2-4-11-25)21-8-9-22-19(26)15-6-5-7-16(20)12-15/h5-7,12-13H,2-4,8-11H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyNUYSUOFMSKDGPF-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.38
Rot. Bonds6

About 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (PubChem CID 122326664) has the molecular formula C19H24BrN5O and a molecular weight of 418.34 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
PubChem CID122326664
Molecular FormulaC19H24BrN5O
Molecular Weight418.34 g/mol
Exact Mass417.12
IUPAC Name3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1nc(NCCNC(=O)c2cccc(Br)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C19H24BrN5O/c1-14-23-17(13-18(24-14)25-10-3-2-4-11-25)21-8-9-22-19(26)15-6-5-7-16(20)12-15/h5-7,12-13H,2-4,8-11H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyNUYSUOFMSKDGPF-UHFFFAOYSA-N
XLogP3.38
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326481
3-fluoro-4-methyl-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326507
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122326419
4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56698960
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 122326277
2-iodo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326666
3-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56700196
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 121074644
1-(3-methylphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945080
1-methyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122293843
3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075278
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]cyclohexanecarboxamide
CID 50947846

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (CID 122326664) is 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is Cc1nc(NCCNC(=O)c2cccc(Br)c2)cc(N2CCCCC2)n1.
What is the InChIKey of 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The InChIKey is NUYSUOFMSKDGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O/c1-14-23-17(13-18(24-14)25-10-3-2-4-11-25)21-8-9-22-19(26)15-6-5-7-16(20)12-15/h5-7,12-13H,2-4,8-11H2,1H3,(H,22,26)(H,21,23,24).
What are the key properties of 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide has a molecular weight of 418.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 122326664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).