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

C13H12Cl2FN3O2 — CID 67349968

IUPAC3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline
SMILESCOc1cc(OC)nc(C(Cl)c2c(Cl)ccc(F)c2N)n1
InChIInChI=1S/C13H12Cl2FN3O2/c1-20-8-5-9(21-2)19-13(18-8)11(15)10-6(14)3-4-7(16)12(10)17/h3-5,11H,17H2,1-2H3
InChIKeyUNIMBTCLSGTDDK-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.20
Rot. Bonds4

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

3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline (PubChem CID 67349968) has the molecular formula C13H12Cl2FN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline
PubChem CID67349968
Molecular FormulaC13H12Cl2FN3O2
Molecular Weight332.16 g/mol
Exact Mass331.03
IUPAC Name3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline
SMILESCOc1cc(OC)nc(C(Cl)c2c(Cl)ccc(F)c2N)n1
InChIInChI=1S/C13H12Cl2FN3O2/c1-20-8-5-9(21-2)19-13(18-8)11(15)10-6(14)3-4-7(16)12(10)17/h3-5,11H,17H2,1-2H3
InChIKeyUNIMBTCLSGTDDK-UHFFFAOYSA-N
XLogP3.20
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline?
The IUPAC name of 3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline (CID 67349968) is 3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline.
What is the SMILES notation for 3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline?
The canonical SMILES for 3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline is COc1cc(OC)nc(C(Cl)c2c(Cl)ccc(F)c2N)n1.
What is the InChIKey of 3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline?
The InChIKey is UNIMBTCLSGTDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O2/c1-20-8-5-9(21-2)19-13(18-8)11(15)10-6(14)3-4-7(16)12(10)17/h3-5,11H,17H2,1-2H3.
What are the key properties of 3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline?
3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline has a molecular weight of 332.16 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[chloro-(4,6-dimethoxypyrimidin-2-yl)methyl]-6-fluoroaniline is sourced from PubChem (CID 67349968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).