4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine

C18H18ClF3N4O — CID 134410752

IUPAC4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCc1nc2c(c(N3CCC3)n1)CN(Cc1cc(Cl)cc(OC(F)(F)F)c1)C2
InChIInChI=1S/C18H18ClF3N4O/c1-11-23-16-10-25(9-15(16)17(24-11)26-3-2-4-26)8-12-5-13(19)7-14(6-12)27-18(20,21)22/h5-7H,2-4,8-10H2,1H3
InChIKeyFICDVZRYUNBZEH-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.06
Rot. Bonds4

About 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine

4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 134410752) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID134410752
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCc1nc2c(c(N3CCC3)n1)CN(Cc1cc(Cl)cc(OC(F)(F)F)c1)C2
InChIInChI=1S/C18H18ClF3N4O/c1-11-23-16-10-25(9-15(16)17(24-11)26-3-2-4-26)8-12-5-13(19)7-14(6-12)27-18(20,21)22/h5-7H,2-4,8-10H2,1H3
InChIKeyFICDVZRYUNBZEH-UHFFFAOYSA-N
XLogP4.06
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 134410752) is 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine is Cc1nc2c(c(N3CCC3)n1)CN(Cc1cc(Cl)cc(OC(F)(F)F)c1)C2.
What is the InChIKey of 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is FICDVZRYUNBZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-11-23-16-10-25(9-15(16)17(24-11)26-3-2-4-26)8-12-5-13(19)7-14(6-12)27-18(20,21)22/h5-7H,2-4,8-10H2,1H3.
What are the key properties of 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine?
4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 398.82 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-6-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 134410752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).