2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

C13H17ClN4OS2 — CID 135783177

IUPAC2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCC1(C)CN=C(SCc2nc3ccsc3c(=O)[nH]2)NC1.Cl
InChIInChI=1S/C13H16N4OS2.ClH/c1-13(2)6-14-12(15-7-13)20-5-9-16-8-3-4-19-10(8)11(18)17-9;/h3-4H,5-7H2,1-2H3,(H,14,15)(H,16,17,18);1H
InChIKeyIWLTZLNHZKJSCZ-UHFFFAOYSA-N
MW344.89 g/mol
LogP2.62
Rot. Bonds2

About 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 135783177) has the molecular formula C13H17ClN4OS2 and a molecular weight of 344.89 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID135783177
Molecular FormulaC13H17ClN4OS2
Molecular Weight344.89 g/mol
Exact Mass344.05
IUPAC Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCC1(C)CN=C(SCc2nc3ccsc3c(=O)[nH]2)NC1.Cl
InChIInChI=1S/C13H16N4OS2.ClH/c1-13(2)6-14-12(15-7-13)20-5-9-16-8-3-4-19-10(8)11(18)17-9;/h3-4H,5-7H2,1-2H3,(H,14,15)(H,16,17,18);1H
InChIKeyIWLTZLNHZKJSCZ-UHFFFAOYSA-N
XLogP2.62
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (CID 135783177) is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is CC1(C)CN=C(SCc2nc3ccsc3c(=O)[nH]2)NC1.Cl.
What is the InChIKey of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The InChIKey is IWLTZLNHZKJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2.ClH/c1-13(2)6-14-12(15-7-13)20-5-9-16-8-3-4-19-10(8)11(18)17-9;/h3-4H,5-7H2,1-2H3,(H,14,15)(H,16,17,18);1H.
What are the key properties of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 344.89 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 135783177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).