1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one

C12H16BrClN4O — CID 155269816

IUPAC1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C12H16BrClN4O/c13-9-8-16-12(14)17-11(9)15-5-3-7-18-6-2-1-4-10(18)19/h8H,1-7H2,(H,15,16,17)
InChIKeyKLJJFMHNEVHMTO-UHFFFAOYSA-N
MW347.64 g/mol
LogP2.71
Rot. Bonds5

About 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one

1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one (PubChem CID 155269816) has the molecular formula C12H16BrClN4O and a molecular weight of 347.64 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
PubChem CID155269816
Molecular FormulaC12H16BrClN4O
Molecular Weight347.64 g/mol
Exact Mass346.02
IUPAC Name1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C12H16BrClN4O/c13-9-8-16-12(14)17-11(9)15-5-3-7-18-6-2-1-4-10(18)19/h8H,1-7H2,(H,15,16,17)
InChIKeyKLJJFMHNEVHMTO-UHFFFAOYSA-N
XLogP2.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21081039
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 59354660
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 113411617
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butanamide
CID 79075455
1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269866
1-[2-[(3,6-dimethylpyrazin-2-yl)amino]ethyl]piperidin-2-one
CID 131894861
1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide
CID 71497078
1-[3-[[5-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]propyl]pyrrolidin-2-one
CID 42384159
1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 155270021
1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080354
5-bromo-2-chloro-N-[2-(cyclopenten-1-yl)ethyl]pyrimidin-4-amine
CID 106197318

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one (CID 155269816) is 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one is O=C1CCCCN1CCCNc1nc(Cl)ncc1Br.
What is the InChIKey of 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one?
The InChIKey is KLJJFMHNEVHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN4O/c13-9-8-16-12(14)17-11(9)15-5-3-7-18-6-2-1-4-10(18)19/h8H,1-7H2,(H,15,16,17).
What are the key properties of 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one?
1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one has a molecular weight of 347.64 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one is sourced from PubChem (CID 155269816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).