N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide

C11H16BrClN4O2 — CID 71496994

IUPACN-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C11H16BrClN4O2/c1-19-6-3-9(18)14-4-2-5-15-10-8(12)7-16-11(13)17-10/h7H,2-6H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyTXJAOIBGWGTFCT-UHFFFAOYSA-N
MW351.63 g/mol
LogP1.85
Rot. Bonds8

About N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide

N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide (PubChem CID 71496994) has the molecular formula C11H16BrClN4O2 and a molecular weight of 351.63 g/mol. Its IUPAC name is N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide
PubChem CID71496994
Molecular FormulaC11H16BrClN4O2
Molecular Weight351.63 g/mol
Exact Mass350.01
IUPAC NameN-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C11H16BrClN4O2/c1-19-6-3-9(18)14-4-2-5-15-10-8(12)7-16-11(13)17-10/h7H,2-6H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyTXJAOIBGWGTFCT-UHFFFAOYSA-N
XLogP1.85
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide?
The IUPAC name of N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide (CID 71496994) is N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide.
What is the SMILES notation for N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide?
The canonical SMILES for N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide is COCCC(=O)NCCCNc1nc(Cl)ncc1Br.
What is the InChIKey of N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide?
The InChIKey is TXJAOIBGWGTFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN4O2/c1-19-6-3-9(18)14-4-2-5-15-10-8(12)7-16-11(13)17-10/h7H,2-6H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide?
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide has a molecular weight of 351.63 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide is sourced from PubChem (CID 71496994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).