2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

C12H17ClN4OS — CID 137078252

IUPAC2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESC[C@@H]1CNCCN1Cc1nc2ccsc2c(=O)[nH]1.Cl
InChIInChI=1S/C12H16N4OS.ClH/c1-8-6-13-3-4-16(8)7-10-14-9-2-5-18-11(9)12(17)15-10;/h2,5,8,13H,3-4,6-7H2,1H3,(H,14,15,17);1H/t8-;/m1./s1
InChIKeyDYOAZVSVXCWPGZ-DDWIOCJRSA-N
MW300.81 g/mol
LogP1.20
Rot. Bonds2

About 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 137078252) has the molecular formula C12H17ClN4OS and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID137078252
Molecular FormulaC12H17ClN4OS
Molecular Weight300.81 g/mol
Exact Mass300.08
IUPAC Name2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESC[C@@H]1CNCCN1Cc1nc2ccsc2c(=O)[nH]1.Cl
InChIInChI=1S/C12H16N4OS.ClH/c1-8-6-13-3-4-16(8)7-10-14-9-2-5-18-11(9)12(17)15-10;/h2,5,8,13H,3-4,6-7H2,1H3,(H,14,15,17);1H/t8-;/m1./s1
InChIKeyDYOAZVSVXCWPGZ-DDWIOCJRSA-N
XLogP1.20
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (CID 137078252) is 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is C[C@@H]1CNCCN1Cc1nc2ccsc2c(=O)[nH]1.Cl.
What is the InChIKey of 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The InChIKey is DYOAZVSVXCWPGZ-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H16N4OS.ClH/c1-8-6-13-3-4-16(8)7-10-14-9-2-5-18-11(9)12(17)15-10;/h2,5,8,13H,3-4,6-7H2,1H3,(H,14,15,17);1H/t8-;/m1./s1.
What are the key properties of 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 300.81 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 137078252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).