2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C20H23FN4OS — CID 18124587

IUPAC2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN(CCOc1ccccc1F)Cc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H23FN4OS/c1-25(10-11-26-15-8-4-3-7-14(15)21)12-17-23-19(22)18-13-6-2-5-9-16(13)27-20(18)24-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,22,23,24)
InChIKeyBGVNNTBEPUHJFP-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.80
Rot. Bonds6

About 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18124587) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18124587
Molecular FormulaC20H23FN4OS
Molecular Weight386.50 g/mol
Exact Mass386.16
IUPAC Name2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN(CCOc1ccccc1F)Cc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H23FN4OS/c1-25(10-11-26-15-8-4-3-7-14(15)21)12-17-23-19(22)18-13-6-2-5-9-16(13)27-20(18)24-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,22,23,24)
InChIKeyBGVNNTBEPUHJFP-UHFFFAOYSA-N
XLogP3.80
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-[[(2-chlorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124317
2-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124355
2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 112804255
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 24530635
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 35422948
2-[(4-nitrophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 14639127
12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 7886686
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 35433087
N'-[2-(2-fluorophenoxy)ethyl]-N'-methylethane-1,2-diamine
CID 62686273
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
CID 27922917
2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 46594862
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696055

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18124587) is 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CN(CCOc1ccccc1F)Cc1nc(N)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BGVNNTBEPUHJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS/c1-25(10-11-26-15-8-4-3-7-14(15)21)12-17-23-19(22)18-13-6-2-5-9-16(13)27-20(18)24-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,22,23,24).
What are the key properties of 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 386.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18124587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).