5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one

C16H26N6OS — CID 57319061

IUPAC5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one
SMILESCC1CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)SN1
InChIInChI=1S/C16H26N6OS/c1-14-13-15(23)22(24-19-14)8-3-2-7-20-9-11-21(12-10-20)16-17-5-4-6-18-16/h4-6,14,19H,2-3,7-13H2,1H3
InChIKeyOCRYVRNRHXBOCV-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.15
Rot. Bonds6

About 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one

5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one (PubChem CID 57319061) has the molecular formula C16H26N6OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one.

Molecular Properties

Compound Name5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one
PubChem CID57319061
Molecular FormulaC16H26N6OS
Molecular Weight350.49 g/mol
Exact Mass350.19
IUPAC Name5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one
SMILESCC1CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)SN1
InChIInChI=1S/C16H26N6OS/c1-14-13-15(23)22(24-19-14)8-3-2-7-20-9-11-21(12-10-20)16-17-5-4-6-18-16/h4-6,14,19H,2-3,7-13H2,1H3
InChIKeyOCRYVRNRHXBOCV-UHFFFAOYSA-N
XLogP1.15
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one?
The IUPAC name of 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one (CID 57319061) is 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one.
What is the SMILES notation for 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one?
The canonical SMILES for 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one is CC1CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)SN1.
What is the InChIKey of 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one?
The InChIKey is OCRYVRNRHXBOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6OS/c1-14-13-15(23)22(24-19-14)8-3-2-7-20-9-11-21(12-10-20)16-17-5-4-6-18-16/h4-6,14,19H,2-3,7-13H2,1H3.
What are the key properties of 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one?
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one has a molecular weight of 350.49 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one is sourced from PubChem (CID 57319061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).