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

C12H16BrClN4O — CID 113411617

IUPAC3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCNc1nc(Cl)ncc1Br)N1CCCCC1
InChIInChI=1S/C12H16BrClN4O/c13-9-8-16-12(14)17-11(9)15-5-4-10(19)18-6-2-1-3-7-18/h8H,1-7H2,(H,15,16,17)
InChIKeyJJCKUQQNYVQZMU-UHFFFAOYSA-N
MW347.64 g/mol
LogP2.71
Rot. Bonds4

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

3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one (PubChem CID 113411617) has the molecular formula C12H16BrClN4O and a molecular weight of 347.64 g/mol. Its IUPAC name is 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
PubChem CID113411617
Molecular FormulaC12H16BrClN4O
Molecular Weight347.64 g/mol
Exact Mass346.02
IUPAC Name3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCNc1nc(Cl)ncc1Br)N1CCCCC1
InChIInChI=1S/C12H16BrClN4O/c13-9-8-16-12(14)17-11(9)15-5-4-10(19)18-6-2-1-3-7-18/h8H,1-7H2,(H,15,16,17)
InChIKeyJJCKUQQNYVQZMU-UHFFFAOYSA-N
XLogP2.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

3-[(2,5-dichloropyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 113411612
3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
CID 112699008
3-[(5-bromopyrimidin-2-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115619264
1-acetyl-N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidine-4-carboxamide
CID 71497078
1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
CID 155269816
3-[(3-bromo-4-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
CID 104777246
5-bromo-2-chloro-N-propylpyrimidin-4-amine
CID 53485997
3-(2,6-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013917
3-(3,4-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013913
6-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)pyrazine-2-carboxamide
CID 103187315
1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one
CID 115685896
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]-3-methoxypropanamide
CID 71496994

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one (CID 113411617) is 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one is O=C(CCNc1nc(Cl)ncc1Br)N1CCCCC1.
What is the InChIKey of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is JJCKUQQNYVQZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN4O/c13-9-8-16-12(14)17-11(9)15-5-4-10(19)18-6-2-1-3-7-18/h8H,1-7H2,(H,15,16,17).
What are the key properties of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one?
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 347.64 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 113411617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).