7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one

C10H10ClF3N4O — CID 173226750

IUPAC7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one
SMILESCN1CN(CC=C(Cl)C(F)(F)F)c2c1nc[nH]c2=O
InChIInChI=1S/C10H10ClF3N4O/c1-17-5-18(3-2-6(11)10(12,13)14)7-8(17)15-4-16-9(7)19/h2,4H,3,5H2,1H3,(H,15,16,19)
InChIKeySSILQOBQIWLPRA-UHFFFAOYSA-N
MW294.66 g/mol
LogP1.67
Rot. Bonds2

About 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one

7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one (PubChem CID 173226750) has the molecular formula C10H10ClF3N4O and a molecular weight of 294.66 g/mol. Its IUPAC name is 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one
PubChem CID173226750
Molecular FormulaC10H10ClF3N4O
Molecular Weight294.66 g/mol
Exact Mass294.05
IUPAC Name7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one
SMILESCN1CN(CC=C(Cl)C(F)(F)F)c2c1nc[nH]c2=O
InChIInChI=1S/C10H10ClF3N4O/c1-17-5-18(3-2-6(11)10(12,13)14)7-8(17)15-4-16-9(7)19/h2,4H,3,5H2,1H3,(H,15,16,19)
InChIKeySSILQOBQIWLPRA-UHFFFAOYSA-N
XLogP1.67
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.66
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 137009245
7-(3-Chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one
CID 173226756

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one?
The IUPAC name of 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one (CID 173226750) is 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one.
What is the SMILES notation for 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one?
The canonical SMILES for 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one is CN1CN(CC=C(Cl)C(F)(F)F)c2c1nc[nH]c2=O.
What is the InChIKey of 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one?
The InChIKey is SSILQOBQIWLPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N4O/c1-17-5-18(3-2-6(11)10(12,13)14)7-8(17)15-4-16-9(7)19/h2,4H,3,5H2,1H3,(H,15,16,19).
What are the key properties of 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one?
7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one has a molecular weight of 294.66 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4,4,4-trifluorobut-2-enyl)-9-methyl-1,8-dihydropurin-6-one is sourced from PubChem (CID 173226750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).