5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C18H19N5OS — CID 167908396

IUPAC5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3c4ccncc4N4CCC3C4)[nH]c(=O)c2c1C
InChIInChI=1S/C18H19N5OS/c1-10-11(2)25-18-16(10)17(24)20-15(21-18)9-23-12-4-6-22(8-12)14-7-19-5-3-13(14)23/h3,5,7,12H,4,6,8-9H2,1-2H3,(H,20,21,24)
InChIKeyRTMICQDINQYGDG-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.60
Rot. Bonds2

About 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167908396) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167908396
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3c4ccncc4N4CCC3C4)[nH]c(=O)c2c1C
InChIInChI=1S/C18H19N5OS/c1-10-11(2)25-18-16(10)17(24)20-15(21-18)9-23-12-4-6-22(8-12)14-7-19-5-3-13(14)23/h3,5,7,12H,4,6,8-9H2,1-2H3,(H,20,21,24)
InChIKeyRTMICQDINQYGDG-UHFFFAOYSA-N
XLogP2.60
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 167908396) is 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3c4ccncc4N4CCC3C4)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RTMICQDINQYGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-10-11(2)25-18-16(10)17(24)20-15(21-18)9-23-12-4-6-22(8-12)14-7-19-5-3-13(14)23/h3,5,7,12H,4,6,8-9H2,1-2H3,(H,20,21,24).
What are the key properties of 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 353.45 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(1,4,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167908396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).