8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine

C22H21F3N4O — CID 11618508

IUPAC8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
SMILESC=CCc1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N3CCCN=C32)c1
InChIInChI=1S/C22H21F3N4O/c1-2-5-15-6-3-7-17(14-15)21(19-27-12-4-13-29(19)20(26)28-21)16-8-10-18(11-9-16)30-22(23,24)25/h2-3,6-11,14H,1,4-5,12-13H2,(H2,26,28)
InChIKeyZRKDUFNNAUAKMJ-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.99
Rot. Bonds5

About 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine

8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine (PubChem CID 11618508) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine.

Molecular Properties

Compound Name8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
PubChem CID11618508
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
SMILESC=CCc1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N3CCCN=C32)c1
InChIInChI=1S/C22H21F3N4O/c1-2-5-15-6-3-7-17(14-15)21(19-27-12-4-13-29(19)20(26)28-21)16-8-10-18(11-9-16)30-22(23,24)25/h2-3,6-11,14H,1,4-5,12-13H2,(H2,26,28)
InChIKeyZRKDUFNNAUAKMJ-UHFFFAOYSA-N
XLogP3.99
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine?
The IUPAC name of 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine (CID 11618508) is 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine.
What is the SMILES notation for 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine?
The canonical SMILES for 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine is C=CCc1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N3CCCN=C32)c1.
What is the InChIKey of 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine?
The InChIKey is ZRKDUFNNAUAKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-2-5-15-6-3-7-17(14-15)21(19-27-12-4-13-29(19)20(26)28-21)16-8-10-18(11-9-16)30-22(23,24)25/h2-3,6-11,14H,1,4-5,12-13H2,(H2,26,28).
What are the key properties of 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine?
8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine has a molecular weight of 414.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-prop-2-enylphenyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine is sourced from PubChem (CID 11618508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).