N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

C23H23BrN4O — CID 90519272

IUPACN-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCCN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C23H23BrN4O/c1-16-12-19(24)9-10-20(16)27-23(29)18-8-5-11-28(14-18)22-13-21(25-15-26-22)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,15,18H,5,8,11,14H2,1H3,(H,27,29)
InChIKeyHIUOCYCKSLONLW-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.07
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide

N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 90519272) has the molecular formula C23H23BrN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID90519272
Molecular FormulaC23H23BrN4O
Molecular Weight451.37 g/mol
Exact Mass450.11
IUPAC NameN-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCCN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C23H23BrN4O/c1-16-12-19(24)9-10-20(16)27-23(29)18-8-5-11-28(14-18)22-13-21(25-15-26-22)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,15,18H,5,8,11,14H2,1H3,(H,27,29)
InChIKeyHIUOCYCKSLONLW-UHFFFAOYSA-N
XLogP5.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168151
N-(4-bromophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519264
N-(2,4-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519285
N-(4-methyl-2-pyridinyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519369
N-(2,5-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519275
N-(5-chloro-2-methoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519286
1-(6-phenylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 90519234
N-(2,1,3-benzothiadiazol-4-yl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519336
(3R)-N-(4-bromo-2-methylphenyl)-1-(3-phenoxypyrazin-2-yl)piperidine-3-carboxamide
CID 92897295
N-(3-chloro-2-methylphenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519790
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519239
N-(4-anilinophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519895

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide (CID 90519272) is N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is Cc1cc(Br)ccc1NC(=O)C1CCCN(c2cc(-c3ccccc3)ncn2)C1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is HIUOCYCKSLONLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O/c1-16-12-19(24)9-10-20(16)27-23(29)18-8-5-11-28(14-18)22-13-21(25-15-26-22)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,15,18H,5,8,11,14H2,1H3,(H,27,29).
What are the key properties of N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 451.37 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90519272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).