2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H18FN3O2S — CID 146139706

IUPAC2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(CO)(Cc1ccc(F)cc1)NCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H18FN3O2S/c1-17(10-22,8-11-2-4-12(18)5-3-11)19-9-14-20-13-6-7-24-15(13)16(23)21-14/h2-7,19,22H,8-10H2,1H3,(H,20,21,23)
InChIKeyIBWRCOFNSBNEPX-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.21
Rot. Bonds6

About 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 146139706) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID146139706
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(CO)(Cc1ccc(F)cc1)NCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H18FN3O2S/c1-17(10-22,8-11-2-4-12(18)5-3-11)19-9-14-20-13-6-7-24-15(13)16(23)21-14/h2-7,19,22H,8-10H2,1H3,(H,20,21,23)
InChIKeyIBWRCOFNSBNEPX-UHFFFAOYSA-N
XLogP2.21
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135977190
2-[(2-cyclopropylpropan-2-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870749
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811821
2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981614
2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136969537
2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136697023
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981617
2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136692928
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136836633
2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136734144
2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136842313

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 146139706) is 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CC(CO)(Cc1ccc(F)cc1)NCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IBWRCOFNSBNEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-17(10-22,8-11-2-4-12(18)5-3-11)19-9-14-20-13-6-7-24-15(13)16(23)21-14/h2-7,19,22H,8-10H2,1H3,(H,20,21,23).
What are the key properties of 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 347.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 146139706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).