2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride

C14H24Cl2N4OS — CID 70394954

IUPAC2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride
SMILESCN1CCN(c2nc(CCO)nc3c2SCCC3)CC1.Cl.Cl
InChIInChI=1S/C14H22N4OS.2ClH/c1-17-5-7-18(8-6-17)14-13-11(3-2-10-20-13)15-12(16-14)4-9-19;;/h19H,2-10H2,1H3;2*1H
InChIKeyKMOIDWYKDDPLNQ-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.65
Rot. Bonds3

About 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride

2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride (PubChem CID 70394954) has the molecular formula C14H24Cl2N4OS and a molecular weight of 367.35 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride
PubChem CID70394954
Molecular FormulaC14H24Cl2N4OS
Molecular Weight367.35 g/mol
Exact Mass366.10
IUPAC Name2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride
SMILESCN1CCN(c2nc(CCO)nc3c2SCCC3)CC1.Cl.Cl
InChIInChI=1S/C14H22N4OS.2ClH/c1-17-5-7-18(8-6-17)14-13-11(3-2-10-20-13)15-12(16-14)4-9-19;;/h19H,2-10H2,1H3;2*1H
InChIKeyKMOIDWYKDDPLNQ-UHFFFAOYSA-N
XLogP1.65
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride (CID 70394954) is 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride is CN1CCN(c2nc(CCO)nc3c2SCCC3)CC1.Cl.Cl.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride?
The InChIKey is KMOIDWYKDDPLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS.2ClH/c1-17-5-7-18(8-6-17)14-13-11(3-2-10-20-13)15-12(16-14)4-9-19;;/h19H,2-10H2,1H3;2*1H.
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride?
2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride has a molecular weight of 367.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride is sourced from PubChem (CID 70394954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).