5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C14H20N4OS — CID 65447500

IUPAC5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCNC(C)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H20N4OS/c1-8-6-18(5-4-15-8)7-11-16-13(19)12-9(2)10(3)20-14(12)17-11/h8,15H,4-7H2,1-3H3,(H,16,17,19)
InChIKeyXKSCQJNPPGTSOC-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.40
Rot. Bonds2

About 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 65447500) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID65447500
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCNC(C)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H20N4OS/c1-8-6-18(5-4-15-8)7-11-16-13(19)12-9(2)10(3)20-14(12)17-11/h8,15H,4-7H2,1-3H3,(H,16,17,19)
InChIKeyXKSCQJNPPGTSOC-UHFFFAOYSA-N
XLogP1.40
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 65447500) is 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCNC(C)C3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XKSCQJNPPGTSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-8-6-18(5-4-15-8)7-11-16-13(19)12-9(2)10(3)20-14(12)17-11/h8,15H,4-7H2,1-3H3,(H,16,17,19).
What are the key properties of 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 292.41 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 65447500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).