2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H19N3OS — CID 135869253

IUPAC2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2nc3ccsc3c(=O)[nH]2)C1
InChIInChI=1S/C14H19N3OS/c1-9-5-10(2)7-17(6-9)8-12-15-11-3-4-19-13(11)14(18)16-12/h3-4,9-10H,5-8H2,1-2H3,(H,15,16,18)/t9-,10-/m1/s1
InChIKeyZOKJRZMKXYTUEI-NXEZZACHSA-N
MW277.39 g/mol
LogP2.46
Rot. Bonds2

About 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135869253) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135869253
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2nc3ccsc3c(=O)[nH]2)C1
InChIInChI=1S/C14H19N3OS/c1-9-5-10(2)7-17(6-9)8-12-15-11-3-4-19-13(11)14(18)16-12/h3-4,9-10H,5-8H2,1-2H3,(H,15,16,18)/t9-,10-/m1/s1
InChIKeyZOKJRZMKXYTUEI-NXEZZACHSA-N
XLogP2.46
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625070
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136997126
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide
CID 172670332
2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136743750
2-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137079287
2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882477
2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137078252
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157017465
2-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136924583

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135869253) is 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is C[C@@H]1C[C@@H](C)CN(Cc2nc3ccsc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZOKJRZMKXYTUEI-NXEZZACHSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-5-10(2)7-17(6-9)8-12-15-11-3-4-19-13(11)14(18)16-12/h3-4,9-10H,5-8H2,1-2H3,(H,15,16,18)/t9-,10-/m1/s1.
What are the key properties of 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 277.39 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135869253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).