5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine

C12H9ClF4N4O — CID 91382730

IUPAC5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine
SMILESC=C(COc1ncnc(-n2ccnc2)c1Cl)C(F)C(F)(F)F
InChIInChI=1S/C12H9ClF4N4O/c1-7(9(14)12(15,16)17)4-22-11-8(13)10(19-5-20-11)21-3-2-18-6-21/h2-3,5-6,9H,1,4H2
InChIKeyKMGRYUCJYQXCDH-UHFFFAOYSA-N
MW336.68 g/mol
LogP3.15
Rot. Bonds5

About 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine

5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine (PubChem CID 91382730) has the molecular formula C12H9ClF4N4O and a molecular weight of 336.68 g/mol. Its IUPAC name is 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine.

Molecular Properties

Compound Name5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine
PubChem CID91382730
Molecular FormulaC12H9ClF4N4O
Molecular Weight336.68 g/mol
Exact Mass336.04
IUPAC Name5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine
SMILESC=C(COc1ncnc(-n2ccnc2)c1Cl)C(F)C(F)(F)F
InChIInChI=1S/C12H9ClF4N4O/c1-7(9(14)12(15,16)17)4-22-11-8(13)10(19-5-20-11)21-3-2-18-6-21/h2-3,5-6,9H,1,4H2
InChIKeyKMGRYUCJYQXCDH-UHFFFAOYSA-N
XLogP3.15
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine?
The IUPAC name of 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine (CID 91382730) is 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine.
What is the SMILES notation for 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine?
The canonical SMILES for 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine is C=C(COc1ncnc(-n2ccnc2)c1Cl)C(F)C(F)(F)F.
What is the InChIKey of 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine?
The InChIKey is KMGRYUCJYQXCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N4O/c1-7(9(14)12(15,16)17)4-22-11-8(13)10(19-5-20-11)21-3-2-18-6-21/h2-3,5-6,9H,1,4H2.
What are the key properties of 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine?
5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine has a molecular weight of 336.68 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-imidazol-1-yl-6-(3,4,4,4-tetrafluoro-2-methylidenebutoxy)pyrimidine is sourced from PubChem (CID 91382730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).