2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine

C19H25F3N6 — CID 44532565

IUPAC2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCCCCCNc1cc(C)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H25F3N6/c1-3-4-5-6-10-24-16-11-13(2)25-18(27-16)28-17(23)26-15-9-7-8-14(12-15)19(20,21)22/h7-9,11-12H,3-6,10H2,1-2H3,(H4,23,24,25,26,27,28)
InChIKeyNPQZNTVJUYNRBG-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.85
Rot. Bonds8

About 2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine

2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 44532565) has the molecular formula C19H25F3N6 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID44532565
Molecular FormulaC19H25F3N6
Molecular Weight394.45 g/mol
Exact Mass394.21
IUPAC Name2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCCCCCNc1cc(C)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H25F3N6/c1-3-4-5-6-10-24-16-11-13(2)25-18(27-16)28-17(23)26-15-9-7-8-14(12-15)19(20,21)22/h7-9,11-12H,3-6,10H2,1-2H3,(H4,23,24,25,26,27,28)
InChIKeyNPQZNTVJUYNRBG-UHFFFAOYSA-N
XLogP4.85
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.85
H-Bond Donors ≤ 53
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-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine (CID 44532565) is 2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine is CCCCCCNc1cc(C)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is NPQZNTVJUYNRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6/c1-3-4-5-6-10-24-16-11-13(2)25-18(27-16)28-17(23)26-15-9-7-8-14(12-15)19(20,21)22/h7-9,11-12H,3-6,10H2,1-2H3,(H4,23,24,25,26,27,28).
What are the key properties of 2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 394.45 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 44532565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).