(1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine

C16H16ClFN4S — CID 9108169

IUPAC(1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
SMILESCN(C)[C@@H](CNc1ncnc2sccc12)c1c(F)cccc1Cl
InChIInChI=1S/C16H16ClFN4S/c1-22(2)13(14-11(17)4-3-5-12(14)18)8-19-15-10-6-7-23-16(10)21-9-20-15/h3-7,9,13H,8H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyGQJQPQHEMLASIL-ZDUSSCGKSA-N
MW350.85 g/mol
LogP4.20
Rot. Bonds5

About (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine

(1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine (PubChem CID 9108169) has the molecular formula C16H16ClFN4S and a molecular weight of 350.85 g/mol. Its IUPAC name is (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
PubChem CID9108169
Molecular FormulaC16H16ClFN4S
Molecular Weight350.85 g/mol
Exact Mass350.08
IUPAC Name(1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
SMILESCN(C)[C@@H](CNc1ncnc2sccc12)c1c(F)cccc1Cl
InChIInChI=1S/C16H16ClFN4S/c1-22(2)13(14-11(17)4-3-5-12(14)18)8-19-15-10-6-7-23-16(10)21-9-20-15/h3-7,9,13H,8H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyGQJQPQHEMLASIL-ZDUSSCGKSA-N
XLogP4.20
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
The IUPAC name of (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine (CID 9108169) is (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine.
What is the SMILES notation for (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
The canonical SMILES for (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine is CN(C)[C@@H](CNc1ncnc2sccc12)c1c(F)cccc1Cl.
What is the InChIKey of (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
The InChIKey is GQJQPQHEMLASIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16ClFN4S/c1-22(2)13(14-11(17)4-3-5-12(14)18)8-19-15-10-6-7-23-16(10)21-9-20-15/h3-7,9,13H,8H2,1-2H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
(1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine has a molecular weight of 350.85 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine is sourced from PubChem (CID 9108169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).