8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

C22H21F5N4O2 — CID 57393109

IUPAC8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
SMILESNC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12
InChIInChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30)
InChIKeyCGCZYUBHKQMTSE-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.95
Rot. Bonds8

About 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine (PubChem CID 57393109) has the molecular formula C22H21F5N4O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine.

Molecular Properties

Compound Name8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
PubChem CID57393109
Molecular FormulaC22H21F5N4O2
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
SMILESNC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12
InChIInChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30)
InChIKeyCGCZYUBHKQMTSE-UHFFFAOYSA-N
XLogP3.95
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?
The IUPAC name of 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine (CID 57393109) is 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine.
What is the SMILES notation for 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?
The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine is NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12.
What is the InChIKey of 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?
The InChIKey is CGCZYUBHKQMTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N4O2/c23-9-2-10-32-17-4-1-3-15(11-17)22(14-5-7-16(8-6-14)33-19(24)25)18-29-12-21(26,27)13-31(18)20(28)30-22/h1,3-8,11,19H,2,9-10,12-13H2,(H2,28,30).
What are the key properties of 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?
8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine has a molecular weight of 468.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine is sourced from PubChem (CID 57393109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).