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

C12H17ClN4O — CID 112696404

IUPAC3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCNc1ncc(Cl)cn1)N1CCCCC1
InChIInChI=1S/C12H17ClN4O/c13-10-8-15-12(16-9-10)14-5-4-11(18)17-6-2-1-3-7-17/h8-9H,1-7H2,(H,14,15,16)
InChIKeyYTNVVQVYCUXHHN-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.94
Rot. Bonds4

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

3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one (PubChem CID 112696404) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
PubChem CID112696404
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCNc1ncc(Cl)cn1)N1CCCCC1
InChIInChI=1S/C12H17ClN4O/c13-10-8-15-12(16-9-10)14-5-4-11(18)17-6-2-1-3-7-17/h8-9H,1-7H2,(H,14,15,16)
InChIKeyYTNVVQVYCUXHHN-UHFFFAOYSA-N
XLogP1.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one (CID 112696404) is 3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one is O=C(CCNc1ncc(Cl)cn1)N1CCCCC1.
What is the InChIKey of 3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is YTNVVQVYCUXHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c13-10-8-15-12(16-9-10)14-5-4-11(18)17-6-2-1-3-7-17/h8-9H,1-7H2,(H,14,15,16).
What are the key properties of 3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one?
3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 268.75 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 112696404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).