2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine

C13H18F3N5 — CID 11208834

IUPAC2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine
SMILESCC(C)C1CCc2nc(N=C(N)N)nc(C(F)(F)F)c2C1
InChIInChI=1S/C13H18F3N5/c1-6(2)7-3-4-9-8(5-7)10(13(14,15)16)20-12(19-9)21-11(17)18/h6-7H,3-5H2,1-2H3,(H4,17,18,19,20,21)
InChIKeyFPTNCEKIDSBEQH-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.16
Rot. Bonds2

About 2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine

2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine (PubChem CID 11208834) has the molecular formula C13H18F3N5 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine
PubChem CID11208834
Molecular FormulaC13H18F3N5
Molecular Weight301.32 g/mol
Exact Mass301.15
IUPAC Name2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine
SMILESCC(C)C1CCc2nc(N=C(N)N)nc(C(F)(F)F)c2C1
InChIInChI=1S/C13H18F3N5/c1-6(2)7-3-4-9-8(5-7)10(13(14,15)16)20-12(19-9)21-11(17)18/h6-7H,3-5H2,1-2H3,(H4,17,18,19,20,21)
InChIKeyFPTNCEKIDSBEQH-UHFFFAOYSA-N
XLogP2.16
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine?
The IUPAC name of 2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine (CID 11208834) is 2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine.
What is the SMILES notation for 2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine?
The canonical SMILES for 2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine is CC(C)C1CCc2nc(N=C(N)N)nc(C(F)(F)F)c2C1.
What is the InChIKey of 2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine?
The InChIKey is FPTNCEKIDSBEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5/c1-6(2)7-3-4-9-8(5-7)10(13(14,15)16)20-12(19-9)21-11(17)18/h6-7H,3-5H2,1-2H3,(H4,17,18,19,20,21).
What are the key properties of 2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine?
2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine has a molecular weight of 301.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-propan-2-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine is sourced from PubChem (CID 11208834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).