5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine

C12H15ClF3N3 — CID 11702055

IUPAC5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine
SMILESCC(F)c1ncnc(NCCCCC=C(F)F)c1Cl
InChIInChI=1S/C12H15ClF3N3/c1-8(14)11-10(13)12(19-7-18-11)17-6-4-2-3-5-9(15)16/h5,7-8H,2-4,6H2,1H3,(H,17,18,19)
InChIKeyHTORLKFRSUAIBU-UHFFFAOYSA-N
MW293.72 g/mol
LogP4.52
Rot. Bonds7

About 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine

5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine (PubChem CID 11702055) has the molecular formula C12H15ClF3N3 and a molecular weight of 293.72 g/mol. Its IUPAC name is 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine
PubChem CID11702055
Molecular FormulaC12H15ClF3N3
Molecular Weight293.72 g/mol
Exact Mass293.09
IUPAC Name5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine
SMILESCC(F)c1ncnc(NCCCCC=C(F)F)c1Cl
InChIInChI=1S/C12H15ClF3N3/c1-8(14)11-10(13)12(19-7-18-11)17-6-4-2-3-5-9(15)16/h5,7-8H,2-4,6H2,1H3,(H,17,18,19)
InChIKeyHTORLKFRSUAIBU-UHFFFAOYSA-N
XLogP4.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine (CID 11702055) is 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine is CC(F)c1ncnc(NCCCCC=C(F)F)c1Cl.
What is the InChIKey of 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine?
The InChIKey is HTORLKFRSUAIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3/c1-8(14)11-10(13)12(19-7-18-11)17-6-4-2-3-5-9(15)16/h5,7-8H,2-4,6H2,1H3,(H,17,18,19).
What are the key properties of 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine?
5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine has a molecular weight of 293.72 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6,6-difluorohex-5-enyl)-6-(1-fluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 11702055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).