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

C18H17ClF3N5O2 — CID 155556524

IUPAC9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C18H17ClF3N5O2/c1-24-14-13(15(28)25(2)17(24)29)27-7-3-6-26(16(27)23-14)9-10-4-5-12(19)11(8-10)18(20,21)22/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeySTMYECDZQZYEQH-UHFFFAOYSA-N
MW427.81 g/mol
LogP2.52
Rot. Bonds2

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

9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 155556524) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is 9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID155556524
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC Name9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C18H17ClF3N5O2/c1-24-14-13(15(28)25(2)17(24)29)27-7-3-6-26(16(27)23-14)9-10-4-5-12(19)11(8-10)18(20,21)22/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeySTMYECDZQZYEQH-UHFFFAOYSA-N
XLogP2.52
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 155556524) is 9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O.
What is the InChIKey of 9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is STMYECDZQZYEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-24-14-13(15(28)25(2)17(24)29)27-7-3-6-26(16(27)23-14)9-10-4-5-12(19)11(8-10)18(20,21)22/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 427.81 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 155556524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).