2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide

C22H22BrN5O2 — CID 122299391

IUPAC2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C22H22BrN5O2/c1-30-18-7-8-20(23)19(13-18)21(29)26-16-14-24-22(25-15-16)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,26,29)
InChIKeyLFSXCYOZECCECJ-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.83
Rot. Bonds5

About 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide

2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide (PubChem CID 122299391) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
PubChem CID122299391
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C22H22BrN5O2/c1-30-18-7-8-20(23)19(13-18)21(29)26-16-14-24-22(25-15-16)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,26,29)
InChIKeyLFSXCYOZECCECJ-UHFFFAOYSA-N
XLogP3.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91968002
2-bromo-N-[2-(dimethylamino)pyrimidin-5-yl]-5-methoxybenzamide
CID 122298027
2-bromo-5-methoxy-N-pyrimidin-5-ylbenzamide
CID 104856860
2-bromo-5-methoxy-N-(6-methoxy-3-pyridinyl)benzamide
CID 27645934
3-methoxy-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 71790006
2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539971
2-bromo-5-methoxy-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]benzamide
CID 122355154
2-bromo-N-(3-hydroxyphenyl)-5-methoxybenzamide
CID 28739934
N-(3-methoxyphenyl)-5-(4-phenylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109285572
N-phenyl-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109261157
2-(4-chlorophenoxy)-2-methyl-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]propanamide
CID 91968027
N-(4-methoxyphenyl)-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109215246

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The IUPAC name of 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide (CID 122299391) is 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide is COc1ccc(Br)c(C(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
The InChIKey is LFSXCYOZECCECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-30-18-7-8-20(23)19(13-18)21(29)26-16-14-24-22(25-15-16)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,26,29).
What are the key properties of 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide?
2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide has a molecular weight of 468.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 122299391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).