2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C22H20FN3O2S — CID 58448521

IUPAC2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cc(CC(=O)c3cc4ccccc4s3)ccc2F)N=C1N
InChIInChI=1S/C22H20FN3O2S/c1-22(12-20(28)26(2)21(24)25-22)15-9-13(7-8-16(15)23)10-17(27)19-11-14-5-3-4-6-18(14)29-19/h3-9,11H,10,12H2,1-2H3,(H2,24,25)
InChIKeyZROWFGARTRMGST-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.86
Rot. Bonds4

About 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448521) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448521
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cc(CC(=O)c3cc4ccccc4s3)ccc2F)N=C1N
InChIInChI=1S/C22H20FN3O2S/c1-22(12-20(28)26(2)21(24)25-22)15-9-13(7-8-16(15)23)10-17(27)19-11-14-5-3-4-6-18(14)29-19/h3-9,11H,10,12H2,1-2H3,(H2,24,25)
InChIKeyZROWFGARTRMGST-UHFFFAOYSA-N
XLogP3.86
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Related Compounds

3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
CID 70132509
US10870635, Example 94
CID 122641603
US10870635, Example 72
CID 122641630
US10870635, Example 105
CID 122641684
US10870635, Example 87
CID 122641622
US10870635, Example 1
CID 122641635
US10870635, Example 86
CID 122641670
US10870635, Example 90
CID 122647725
US10870635, Example 89
CID 122641675
US10870635, Example 85
CID 122647716
US10870635, Example 91
CID 122647726
US10870635, Example 99
CID 135221990

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448521) is 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)CC(C)(c2cc(CC(=O)c3cc4ccccc4s3)ccc2F)N=C1N.
What is the InChIKey of 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is ZROWFGARTRMGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-22(12-20(28)26(2)21(24)25-22)15-9-13(7-8-16(15)23)10-17(27)19-11-14-5-3-4-6-18(14)29-19/h3-9,11H,10,12H2,1-2H3,(H2,24,25).
What are the key properties of 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).