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

C12H17ClN4O — CID 112696405

IUPAC2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESCC(Nc1ncc(Cl)cn1)C(=O)N1CCCCC1
InChIInChI=1S/C12H17ClN4O/c1-9(11(18)17-5-3-2-4-6-17)16-12-14-7-10(13)8-15-12/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyUCQGAOKIHMVPEX-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.94
Rot. Bonds3

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

2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one (PubChem CID 112696405) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
PubChem CID112696405
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESCC(Nc1ncc(Cl)cn1)C(=O)N1CCCCC1
InChIInChI=1S/C12H17ClN4O/c1-9(11(18)17-5-3-2-4-6-17)16-12-14-7-10(13)8-15-12/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyUCQGAOKIHMVPEX-UHFFFAOYSA-N
XLogP1.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one (CID 112696405) is 2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one is CC(Nc1ncc(Cl)cn1)C(=O)N1CCCCC1.
What is the InChIKey of 2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is UCQGAOKIHMVPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-9(11(18)17-5-3-2-4-6-17)16-12-14-7-10(13)8-15-12/h7-9H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one?
2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 268.75 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 112696405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).