4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine

C12H10Cl2FN3 — CID 143331024

IUPAC4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine
SMILESCC1=C(F)C(c2cc(Cl)nc(N)n2)=C(Cl)C=CC1
InChIInChI=1S/C12H10Cl2FN3/c1-6-3-2-4-7(13)10(11(6)15)8-5-9(14)18-12(16)17-8/h2,4-5H,3H2,1H3,(H2,16,17,18)
InChIKeyFMKKLTBUMJXGBC-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.87
Rot. Bonds1

About 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine

4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine (PubChem CID 143331024) has the molecular formula C12H10Cl2FN3 and a molecular weight of 286.14 g/mol. Its IUPAC name is 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine
PubChem CID143331024
Molecular FormulaC12H10Cl2FN3
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine
SMILESCC1=C(F)C(c2cc(Cl)nc(N)n2)=C(Cl)C=CC1
InChIInChI=1S/C12H10Cl2FN3/c1-6-3-2-4-7(13)10(11(6)15)8-5-9(14)18-12(16)17-8/h2,4-5H,3H2,1H3,(H2,16,17,18)
InChIKeyFMKKLTBUMJXGBC-UHFFFAOYSA-N
XLogP3.87
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine (CID 143331024) is 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine is CC1=C(F)C(c2cc(Cl)nc(N)n2)=C(Cl)C=CC1.
What is the InChIKey of 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine?
The InChIKey is FMKKLTBUMJXGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FN3/c1-6-3-2-4-7(13)10(11(6)15)8-5-9(14)18-12(16)17-8/h2,4-5H,3H2,1H3,(H2,16,17,18).
What are the key properties of 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine?
4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine has a molecular weight of 286.14 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-chloro-7-fluoro-6-methylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 143331024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).