2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine

C19H24F3N5O — CID 58638829

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine
SMILESCCCCCOc1ccc(N/C(N)=N\c2nc(C)cc(C)n2)cc1C(F)(F)F
InChIInChI=1S/C19H24F3N5O/c1-4-5-6-9-28-16-8-7-14(11-15(16)19(20,21)22)26-17(23)27-18-24-12(2)10-13(3)25-18/h7-8,10-11H,4-6,9H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyMQFLCKSZIQUBKF-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.74
Rot. Bonds7

About 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine

2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 58638829) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine
PubChem CID58638829
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine
SMILESCCCCCOc1ccc(N/C(N)=N\c2nc(C)cc(C)n2)cc1C(F)(F)F
InChIInChI=1S/C19H24F3N5O/c1-4-5-6-9-28-16-8-7-14(11-15(16)19(20,21)22)26-17(23)27-18-24-12(2)10-13(3)25-18/h7-8,10-11H,4-6,9H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyMQFLCKSZIQUBKF-UHFFFAOYSA-N
XLogP4.74
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine (CID 58638829) is 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine is CCCCCOc1ccc(N/C(N)=N\c2nc(C)cc(C)n2)cc1C(F)(F)F.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is MQFLCKSZIQUBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-4-5-6-9-28-16-8-7-14(11-15(16)19(20,21)22)26-17(23)27-18-24-12(2)10-13(3)25-18/h7-8,10-11H,4-6,9H2,1-3H3,(H3,23,24,25,26,27).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine?
2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 395.43 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 58638829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).