4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide

C18H19BrF2N4O2 — CID 166106422

IUPAC4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESCN(CC(=O)Nc1ncc(F)cn1)CC1C[C@@H]1F.O=Cc1ccc(Br)cc1
InChIInChI=1S/C11H14F2N4O.C7H5BrO/c1-17(5-7-2-9(7)13)6-10(18)16-11-14-3-8(12)4-15-11;8-7-3-1-6(5-9)2-4-7/h3-4,7,9H,2,5-6H2,1H3,(H,14,15,16,18);1-5H/t7?,9-;/m0./s1
InChIKeySVGBNOKJCAPBJT-ABKGKFHGSA-N
MW441.28 g/mol
LogP3.11
Rot. Bonds6

About 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide

4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 166106422) has the molecular formula C18H19BrF2N4O2 and a molecular weight of 441.28 g/mol. Its IUPAC name is 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID166106422
Molecular FormulaC18H19BrF2N4O2
Molecular Weight441.28 g/mol
Exact Mass440.07
IUPAC Name4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESCN(CC(=O)Nc1ncc(F)cn1)CC1C[C@@H]1F.O=Cc1ccc(Br)cc1
InChIInChI=1S/C11H14F2N4O.C7H5BrO/c1-17(5-7-2-9(7)13)6-10(18)16-11-14-3-8(12)4-15-11;8-7-3-1-6(5-9)2-4-7/h3-4,7,9H,2,5-6H2,1H3,(H,14,15,16,18);1-5H/t7?,9-;/m0./s1
InChIKeySVGBNOKJCAPBJT-ABKGKFHGSA-N
XLogP3.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 166106422) is 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide is CN(CC(=O)Nc1ncc(F)cn1)CC1C[C@@H]1F.O=Cc1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is SVGBNOKJCAPBJT-ABKGKFHGSA-N. The full InChI is InChI=1S/C11H14F2N4O.C7H5BrO/c1-17(5-7-2-9(7)13)6-10(18)16-11-14-3-8(12)4-15-11;8-7-3-1-6(5-9)2-4-7/h3-4,7,9H,2,5-6H2,1H3,(H,14,15,16,18);1-5H/t7?,9-;/m0./s1.
What are the key properties of 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide?
4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 441.28 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzaldehyde;2-[[(2S)-2-fluorocyclopropyl]methyl-methylamino]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 166106422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).