4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one

C12H17ClN4O — CID 112751149

IUPAC4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(Cc2ccnc(Cl)n2)C(C)(C)C1=O
InChIInChI=1S/C12H17ClN4O/c1-12(2)10(18)16(3)6-7-17(12)8-9-4-5-14-11(13)15-9/h4-5H,6-8H2,1-3H3
InChIKeyAPJKRQXCBSJEEX-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.18
Rot. Bonds2

About 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one

4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one (PubChem CID 112751149) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one
PubChem CID112751149
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(Cc2ccnc(Cl)n2)C(C)(C)C1=O
InChIInChI=1S/C12H17ClN4O/c1-12(2)10(18)16(3)6-7-17(12)8-9-4-5-14-11(13)15-9/h4-5H,6-8H2,1-3H3
InChIKeyAPJKRQXCBSJEEX-UHFFFAOYSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one (CID 112751149) is 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one is CN1CCN(Cc2ccnc(Cl)n2)C(C)(C)C1=O.
What is the InChIKey of 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one?
The InChIKey is APJKRQXCBSJEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-12(2)10(18)16(3)6-7-17(12)8-9-4-5-14-11(13)15-9/h4-5H,6-8H2,1-3H3.
What are the key properties of 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one?
4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one has a molecular weight of 268.75 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 112751149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).