1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate

C15H14N4O3S — CID 166226782

IUPAC1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate
SMILESCc1sc2nc(C(C)OC(=O)c3ccncn3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H14N4O3S/c1-7-9(3)23-14-11(7)13(20)18-12(19-14)8(2)22-15(21)10-4-5-16-6-17-10/h4-6,8H,1-3H3,(H,18,19,20)
InChIKeyORXIOUXXXUGPRF-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.31
Rot. Bonds3

About 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate (PubChem CID 166226782) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate.

Molecular Properties

Compound Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate
PubChem CID166226782
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate
SMILESCc1sc2nc(C(C)OC(=O)c3ccncn3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H14N4O3S/c1-7-9(3)23-14-11(7)13(20)18-12(19-14)8(2)22-15(21)10-4-5-16-6-17-10/h4-6,8H,1-3H3,(H,18,19,20)
InChIKeyORXIOUXXXUGPRF-UHFFFAOYSA-N
XLogP2.31
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-aminopyrazine-2-carboxylate
CID 7536386
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-dimethylbenzoate
CID 7761563
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 3,4-dimethoxybenzoate
CID 16525009
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-methylfuran-3-carboxylate
CID 7530697
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] naphthalene-2-carboxylate
CID 7647988
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl naphthalene-2-carboxylate
CID 16521531
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7247386

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate?
The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate (CID 166226782) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate.
What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate?
The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate is Cc1sc2nc(C(C)OC(=O)c3ccncn3)[nH]c(=O)c2c1C.
What is the InChIKey of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate?
The InChIKey is ORXIOUXXXUGPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-7-9(3)23-14-11(7)13(20)18-12(19-14)8(2)22-15(21)10-4-5-16-6-17-10/h4-6,8H,1-3H3,(H,18,19,20).
What are the key properties of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate?
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl pyrimidine-4-carboxylate is sourced from PubChem (CID 166226782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).