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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Related Compounds

4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butanamide
CID 79075455
1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide
CID 71497078
N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 106192847
5-bromo-2-chloro-N-propylpyrimidin-4-amine
CID 53485997
2,5-dichloro-N-(4-methoxybutyl)pyrimidin-4-amine
CID 79633123
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol
CID 79073499
3-[(2,5-dichloropyrimidin-4-yl)amino]-N-propylpropanamide
CID 79632812
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 113411617
5-bromo-4-N-(4-methoxybutyl)-2-N-methylpyrimidine-2,4-diamine
CID 80813067
5-bromo-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine
CID 119026670
5-bromo-2-N-ethyl-4-N-(4-methoxybutyl)pyrimidine-2,4-diamine
CID 80813928
2-chloro-4-[2-(2-methoxyethoxy)ethylamino]pyrimidine-5-carboxamide
CID 154628246

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).