2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one

C14H22N6OS — CID 73257665

IUPAC2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one
SMILESCN1CCN(C2NC(=O)CC(CSc3ncccn3)N2)CC1
InChIInChI=1S/C14H22N6OS/c1-19-5-7-20(8-6-19)13-17-11(9-12(21)18-13)10-22-14-15-3-2-4-16-14/h2-4,11,13,17H,5-10H2,1H3,(H,18,21)
InChIKeyNOBSPRHLXZCLBH-UHFFFAOYSA-N
MW322.44 g/mol
LogP-0.42
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one

2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one (PubChem CID 73257665) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one
PubChem CID73257665
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one
SMILESCN1CCN(C2NC(=O)CC(CSc3ncccn3)N2)CC1
InChIInChI=1S/C14H22N6OS/c1-19-5-7-20(8-6-19)13-17-11(9-12(21)18-13)10-22-14-15-3-2-4-16-14/h2-4,11,13,17H,5-10H2,1H3,(H,18,21)
InChIKeyNOBSPRHLXZCLBH-UHFFFAOYSA-N
XLogP-0.42
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one (CID 73257665) is 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one is CN1CCN(C2NC(=O)CC(CSc3ncccn3)N2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one?
The InChIKey is NOBSPRHLXZCLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-19-5-7-20(8-6-19)13-17-11(9-12(21)18-13)10-22-14-15-3-2-4-16-14/h2-4,11,13,17H,5-10H2,1H3,(H,18,21).
What are the key properties of 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one?
2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one has a molecular weight of 322.44 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one is sourced from PubChem (CID 73257665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).