2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H25N3OS — CID 98938128

IUPAC2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)N3C[C@H](C)C[C@@H](C)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H25N3OS/c1-9-6-10(2)8-20(7-9)12(4)15-18-16(21)14-11(3)13(5)22-17(14)19-15/h9-10,12H,6-8H2,1-5H3,(H,18,19,21)/t9-,10-,12-/m1/s1
InChIKeyKOUMTNYUKLAYJE-CKYFFXLPSA-N
MW319.47 g/mol
LogP3.64
Rot. Bonds2

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

2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 98938128) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID98938128
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)N3C[C@H](C)C[C@@H](C)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H25N3OS/c1-9-6-10(2)8-20(7-9)12(4)15-18-16(21)14-11(3)13(5)22-17(14)19-15/h9-10,12H,6-8H2,1-5H3,(H,18,19,21)/t9-,10-,12-/m1/s1
InChIKeyKOUMTNYUKLAYJE-CKYFFXLPSA-N
XLogP3.64
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(1S)-1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99850810
2-[1-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111113875
2-[1-(4-ethylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86976470
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-2-methylpropanamide
CID 55849785
2-[1-[3-(cyclopropylmethyl)-4-oxoimidazolidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 146129076
ethyl 1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
CID 51167935
2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9269859
5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 52506824
5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid
CID 122121662
2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31379835
5,6-dimethyl-2-[(1S)-1-(3-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 100765313
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]thiophene-2-carboxamide
CID 47548315

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 98938128) is 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)N3C[C@H](C)C[C@@H](C)C3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KOUMTNYUKLAYJE-CKYFFXLPSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-9-6-10(2)8-20(7-9)12(4)15-18-16(21)14-11(3)13(5)22-17(14)19-15/h9-10,12H,6-8H2,1-5H3,(H,18,19,21)/t9-,10-,12-/m1/s1.
What are the key properties of 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 319.47 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 98938128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).