3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one

C17H23N3OS — CID 133497396

IUPAC3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one
SMILESCc1nc(N2CCC(=O)C(C)C2)c2c(CC(C)C)csc2n1
InChIInChI=1S/C17H23N3OS/c1-10(2)7-13-9-22-17-15(13)16(18-12(4)19-17)20-6-5-14(21)11(3)8-20/h9-11H,5-8H2,1-4H3
InChIKeyPQLOVLANCVVVFM-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.61
Rot. Bonds3

About 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one

3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one (PubChem CID 133497396) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one.

Molecular Properties

Compound Name3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one
PubChem CID133497396
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one
SMILESCc1nc(N2CCC(=O)C(C)C2)c2c(CC(C)C)csc2n1
InChIInChI=1S/C17H23N3OS/c1-10(2)7-13-9-22-17-15(13)16(18-12(4)19-17)20-6-5-14(21)11(3)8-20/h9-11H,5-8H2,1-4H3
InChIKeyPQLOVLANCVVVFM-UHFFFAOYSA-N
XLogP3.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one?
The IUPAC name of 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one (CID 133497396) is 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one.
What is the SMILES notation for 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one?
The canonical SMILES for 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one is Cc1nc(N2CCC(=O)C(C)C2)c2c(CC(C)C)csc2n1.
What is the InChIKey of 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one?
The InChIKey is PQLOVLANCVVVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-10(2)7-13-9-22-17-15(13)16(18-12(4)19-17)20-6-5-14(21)11(3)8-20/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one?
3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one has a molecular weight of 317.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-one is sourced from PubChem (CID 133497396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).