6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine

C12H7ClF5N3 — CID 115564740

IUPAC6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine
SMILESCCc1c(Cl)ncnc1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H7ClF5N3/c1-2-4-11(13)19-3-20-12(4)21-10-8(17)6(15)5(14)7(16)9(10)18/h3H,2H2,1H3,(H,19,20,21)
InChIKeyJGDKCHLLEDKHLE-UHFFFAOYSA-N
MW323.65 g/mol
LogP4.13
Rot. Bonds3

About 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine

6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine (PubChem CID 115564740) has the molecular formula C12H7ClF5N3 and a molecular weight of 323.65 g/mol. Its IUPAC name is 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine
PubChem CID115564740
Molecular FormulaC12H7ClF5N3
Molecular Weight323.65 g/mol
Exact Mass323.02
IUPAC Name6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine
SMILESCCc1c(Cl)ncnc1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H7ClF5N3/c1-2-4-11(13)19-3-20-12(4)21-10-8(17)6(15)5(14)7(16)9(10)18/h3H,2H2,1H3,(H,19,20,21)
InChIKeyJGDKCHLLEDKHLE-UHFFFAOYSA-N
XLogP4.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine (CID 115564740) is 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine is CCc1c(Cl)ncnc1Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine?
The InChIKey is JGDKCHLLEDKHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF5N3/c1-2-4-11(13)19-3-20-12(4)21-10-8(17)6(15)5(14)7(16)9(10)18/h3H,2H2,1H3,(H,19,20,21).
What are the key properties of 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine?
6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine has a molecular weight of 323.65 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 115564740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).