2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H12FN3O2S — CID 136813876

IUPAC2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESNCc1cc(F)ccc1OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H12FN3O2S/c15-9-1-2-11(8(5-9)6-16)20-7-12-17-10-3-4-21-13(10)14(19)18-12/h1-5H,6-7,16H2,(H,17,18,19)
InChIKeyYOTYRLYFZRLKFF-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.16
Rot. Bonds4

About 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136813876) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136813876
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESNCc1cc(F)ccc1OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H12FN3O2S/c15-9-1-2-11(8(5-9)6-16)20-7-12-17-10-3-4-21-13(10)14(19)18-12/h1-5H,6-7,16H2,(H,17,18,19)
InChIKeyYOTYRLYFZRLKFF-UHFFFAOYSA-N
XLogP2.16
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2-fluorophenoxy)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136987889
2-[[2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136969257
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135787520
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135852950
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 135690415
[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]methanamine
CID 107694925
2-(4-fluorophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135857925
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxybenzoate
CID 135787467
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 135787482
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
CID 135787521
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate
CID 135600178

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136813876) is 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is NCc1cc(F)ccc1OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YOTYRLYFZRLKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-9-1-2-11(8(5-9)6-16)20-7-12-17-10-3-4-21-13(10)14(19)18-12/h1-5H,6-7,16H2,(H,17,18,19).
What are the key properties of 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 305.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-4-fluorophenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136813876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).