1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

C21H19F3N6O2S — CID 155550807

IUPAC1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(C(F)(F)F)cc4)n2)C3)n(C)c1=O
InChIInChI=1S/C21H19F3N6O2S/c1-27-17-16(19(31)28(2)20(27)32)30-8-7-29(10-15(30)26-17)9-14-11-33-18(25-14)12-3-5-13(6-4-12)21(22,23)24/h3-6,11H,7-10H2,1-2H3
InChIKeyZQRIIWBOYPCWHS-UHFFFAOYSA-N
MW476.48 g/mol
LogP2.59
Rot. Bonds3

About 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155550807) has the molecular formula C21H19F3N6O2S and a molecular weight of 476.48 g/mol. Its IUPAC name is 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155550807
Molecular FormulaC21H19F3N6O2S
Molecular Weight476.48 g/mol
Exact Mass476.12
IUPAC Name1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(C(F)(F)F)cc4)n2)C3)n(C)c1=O
InChIInChI=1S/C21H19F3N6O2S/c1-27-17-16(19(31)28(2)20(27)32)30-8-7-29(10-15(30)26-17)9-14-11-33-18(25-14)12-3-5-13(6-4-12)21(22,23)24/h3-6,11H,7-10H2,1-2H3
InChIKeyZQRIIWBOYPCWHS-UHFFFAOYSA-N
XLogP2.59
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155550807) is 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(C(F)(F)F)cc4)n2)C3)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is ZQRIIWBOYPCWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2S/c1-27-17-16(19(31)28(2)20(27)32)30-8-7-29(10-15(30)26-17)9-14-11-33-18(25-14)12-3-5-13(6-4-12)21(22,23)24/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 476.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155550807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).