1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide

C15H21BrClN5O2 — CID 71497078

IUPAC1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCCCNc2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C15H21BrClN5O2/c1-10(23)22-7-3-11(4-8-22)14(24)19-6-2-5-18-13-12(16)9-20-15(17)21-13/h9,11H,2-8H2,1H3,(H,19,24)(H,18,20,21)
InChIKeyZIBXGZIEXOWRQT-UHFFFAOYSA-N
MW418.72 g/mol
LogP2.07
Rot. Bonds6

About 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide

1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide (PubChem CID 71497078) has the molecular formula C15H21BrClN5O2 and a molecular weight of 418.72 g/mol. Its IUPAC name is 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide
PubChem CID71497078
Molecular FormulaC15H21BrClN5O2
Molecular Weight418.72 g/mol
Exact Mass417.06
IUPAC Name1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCCCNc2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C15H21BrClN5O2/c1-10(23)22-7-3-11(4-8-22)14(24)19-6-2-5-18-13-12(16)9-20-15(17)21-13/h9,11H,2-8H2,1H3,(H,19,24)(H,18,20,21)
InChIKeyZIBXGZIEXOWRQT-UHFFFAOYSA-N
XLogP2.07
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 52.07
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

N-[3-[(2-chloro-5-prop-1-enylpyrimidin-4-yl)amino]propyl]cyclobutanecarboxamide
CID 91055598
N-[3-[[2-chloro-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 87267189
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 113411617
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide
CID 71496994
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butanamide
CID 79075455
tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 58423743
1-acetyl-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 43392702
1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
CID 155269816
N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 106192847
1-acetyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110746479
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol
CID 79073499
1-acetyl-N-[2-(5-bromothiophen-2-yl)ethyl]piperidine-4-carboxamide
CID 18154851

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide (CID 71497078) is 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NCCCNc2nc(Cl)ncc2Br)CC1.
What is the InChIKey of 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide?
The InChIKey is ZIBXGZIEXOWRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN5O2/c1-10(23)22-7-3-11(4-8-22)14(24)19-6-2-5-18-13-12(16)9-20-15(17)21-13/h9,11H,2-8H2,1H3,(H,19,24)(H,18,20,21).
What are the key properties of 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide?
1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide has a molecular weight of 418.72 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 71497078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).