4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine

C13H20N4S2 — CID 44613633

IUPAC4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2nccc(C3SCCCS3)n2)CC1
InChIInChI=1S/C13H20N4S2/c1-16-5-7-17(8-6-16)13-14-4-3-11(15-13)12-18-9-2-10-19-12/h3-4,12H,2,5-10H2,1H3
InChIKeyDFPLGZHPOFVFBM-UHFFFAOYSA-N
MW296.47 g/mol
LogP2.10
Rot. Bonds2

About 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine

4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 44613633) has the molecular formula C13H20N4S2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID44613633
Molecular FormulaC13H20N4S2
Molecular Weight296.47 g/mol
Exact Mass296.11
IUPAC Name4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2nccc(C3SCCCS3)n2)CC1
InChIInChI=1S/C13H20N4S2/c1-16-5-7-17(8-6-16)13-14-4-3-11(15-13)12-18-9-2-10-19-12/h3-4,12H,2,5-10H2,1H3
InChIKeyDFPLGZHPOFVFBM-UHFFFAOYSA-N
XLogP2.10
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine (CID 44613633) is 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine is CN1CCN(c2nccc(C3SCCCS3)n2)CC1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is DFPLGZHPOFVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-16-5-7-17(8-6-16)13-14-4-3-11(15-13)12-18-9-2-10-19-12/h3-4,12H,2,5-10H2,1H3.
What are the key properties of 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine?
4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 296.47 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 44613633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).