2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline

C14H15ClFN3O2S — CID 67350392

IUPAC2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline
SMILESCOc1cc(OC)nc(C(SC)c2ccc(F)c(Cl)c2N)n1
InChIInChI=1S/C14H15ClFN3O2S/c1-20-9-6-10(21-2)19-14(18-9)13(22-3)7-4-5-8(16)11(15)12(7)17/h4-6,13H,17H2,1-3H3
InChIKeyBSRIKXXEQYMEOU-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.32
Rot. Bonds5

About 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline

2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline (PubChem CID 67350392) has the molecular formula C14H15ClFN3O2S and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline
PubChem CID67350392
Molecular FormulaC14H15ClFN3O2S
Molecular Weight343.81 g/mol
Exact Mass343.06
IUPAC Name2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline
SMILESCOc1cc(OC)nc(C(SC)c2ccc(F)c(Cl)c2N)n1
InChIInChI=1S/C14H15ClFN3O2S/c1-20-9-6-10(21-2)19-14(18-9)13(22-3)7-4-5-8(16)11(15)12(7)17/h4-6,13H,17H2,1-3H3
InChIKeyBSRIKXXEQYMEOU-UHFFFAOYSA-N
XLogP3.32
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline?
The IUPAC name of 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline (CID 67350392) is 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline.
What is the SMILES notation for 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline?
The canonical SMILES for 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline is COc1cc(OC)nc(C(SC)c2ccc(F)c(Cl)c2N)n1.
What is the InChIKey of 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline?
The InChIKey is BSRIKXXEQYMEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2S/c1-20-9-6-10(21-2)19-14(18-9)13(22-3)7-4-5-8(16)11(15)12(7)17/h4-6,13H,17H2,1-3H3.
What are the key properties of 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline?
2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline has a molecular weight of 343.81 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoroaniline is sourced from PubChem (CID 67350392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).