2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide

C21H25FN4O2S — CID 112769357

IUPAC2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H25FN4O2S/c1-5-26(11-17(27)23-10-15-6-8-16(22)9-7-15)13(3)19-24-20(28)18-12(2)14(4)29-21(18)25-19/h6-9,13H,5,10-11H2,1-4H3,(H,23,27)(H,24,25,28)
InChIKeyBTLOEUTYMUDYJS-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.44
Rot. Bonds7

About 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide

2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 112769357) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID112769357
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H25FN4O2S/c1-5-26(11-17(27)23-10-15-6-8-16(22)9-7-15)13(3)19-24-20(28)18-12(2)14(4)29-21(18)25-19/h6-9,13H,5,10-11H2,1-4H3,(H,23,27)(H,24,25,28)
InChIKeyBTLOEUTYMUDYJS-UHFFFAOYSA-N
XLogP3.44
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
CID 43039765
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
5,6-dimethyl-2-[1-[methyl(1H-pyrazol-5-ylmethyl)amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 127320171
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839251
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839252
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 43058582
2-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 26302621
2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(4-ethylphenyl)propanamide
CID 112769362
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 27821835
N-(benzylcarbamoyl)-2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]propanamide
CID 112798459
2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18193453

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide (CID 112769357) is 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide is CCN(CC(=O)NCc1ccc(F)cc1)C(C)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is BTLOEUTYMUDYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-5-26(11-17(27)23-10-15-6-8-16(22)9-7-15)13(3)19-24-20(28)18-12(2)14(4)29-21(18)25-19/h6-9,13H,5,10-11H2,1-4H3,(H,23,27)(H,24,25,28).
What are the key properties of 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 416.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 112769357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).