3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide

C12H9BrCl2N4O — CID 86634074

IUPAC3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Br)c1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C12H9BrCl2N4O/c1-16-11(20)6-3-2-4-7(13)9(6)18-10-8(14)5-17-12(15)19-10/h2-5H,1H3,(H,16,20)(H,17,18,19)
InChIKeyFYCPTJZVGSHVSO-UHFFFAOYSA-N
MW376.04 g/mol
LogP3.65
Rot. Bonds3

About 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide

3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide (PubChem CID 86634074) has the molecular formula C12H9BrCl2N4O and a molecular weight of 376.04 g/mol. Its IUPAC name is 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
PubChem CID86634074
Molecular FormulaC12H9BrCl2N4O
Molecular Weight376.04 g/mol
Exact Mass373.93
IUPAC Name3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Br)c1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C12H9BrCl2N4O/c1-16-11(20)6-3-2-4-7(13)9(6)18-10-8(14)5-17-12(15)19-10/h2-5H,1H3,(H,16,20)(H,17,18,19)
InChIKeyFYCPTJZVGSHVSO-UHFFFAOYSA-N
XLogP3.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide?
The IUPAC name of 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide (CID 86634074) is 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide.
What is the SMILES notation for 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide?
The canonical SMILES for 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide is CNC(=O)c1cccc(Br)c1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide?
The InChIKey is FYCPTJZVGSHVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N4O/c1-16-11(20)6-3-2-4-7(13)9(6)18-10-8(14)5-17-12(15)19-10/h2-5H,1H3,(H,16,20)(H,17,18,19).
What are the key properties of 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide?
3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide has a molecular weight of 376.04 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 86634074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).