8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine

C23H22F2N6O — CID 53325949

IUPAC8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1cc(-c2nnc3n2CCCN3Cc2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22F2N6O/c1-15-12-30(14-26-15)20-7-5-17(11-21(20)32-2)22-27-28-23-29(8-3-9-31(22)23)13-16-4-6-18(24)19(25)10-16/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyFYZJHRCTIXBLSV-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.14
Rot. Bonds5

About 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine

8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 53325949) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID53325949
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1cc(-c2nnc3n2CCCN3Cc2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22F2N6O/c1-15-12-30(14-26-15)20-7-5-17(11-21(20)32-2)22-27-28-23-29(8-3-9-31(22)23)13-16-4-6-18(24)19(25)10-16/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyFYZJHRCTIXBLSV-UHFFFAOYSA-N
XLogP4.14
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (CID 53325949) is 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is FYZJHRCTIXBLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-15-12-30(14-26-15)20-7-5-17(11-21(20)32-2)22-27-28-23-29(8-3-9-31(22)23)13-16-4-6-18(24)19(25)10-16/h4-7,10-12,14H,3,8-9,13H2,1-2H3.
What are the key properties of 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 436.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 53325949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).