6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C22H20FN3O2S — CID 135896073

IUPAC6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(CCOc1ccccc1)Cc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1
InChIInChI=1S/C22H20FN3O2S/c1-26(11-12-28-17-5-3-2-4-6-17)14-20-24-18-13-19(29-21(18)22(27)25-20)15-7-9-16(23)10-8-15/h2-10,13H,11-12,14H2,1H3,(H,24,25,27)
InChIKeyYDSFIACWIVDIHO-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.30
Rot. Bonds7

About 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135896073) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135896073
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(CCOc1ccccc1)Cc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1
InChIInChI=1S/C22H20FN3O2S/c1-26(11-12-28-17-5-3-2-4-6-17)14-20-24-18-13-19(29-21(18)22(27)25-20)15-7-9-16(23)10-8-15/h2-10,13H,11-12,14H2,1H3,(H,24,25,27)
InChIKeyYDSFIACWIVDIHO-UHFFFAOYSA-N
XLogP4.30
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135591375
6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135570353
2-[[6-(4-methoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methylamino]-N-propylacetamide
CID 135971039
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-methyl-2-phenoxyethanamine
CID 19079462
2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971013
(3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 167965010
2-(2,3-dihydroindol-1-ylmethyl)-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135879234
tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane
CID 142482220
methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24507619
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine
CID 7630827
2-[[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135952256

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135896073) is 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CN(CCOc1ccccc1)Cc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1.
What is the InChIKey of 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YDSFIACWIVDIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-26(11-12-28-17-5-3-2-4-6-17)14-20-24-18-13-19(29-21(18)22(27)25-20)15-7-9-16(23)10-8-15/h2-10,13H,11-12,14H2,1H3,(H,24,25,27).
What are the key properties of 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135896073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).