8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one

C20H16ClF4N5O2 — CID 154934706

IUPAC8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one
SMILESCCN1c2nc(-c3ccc(Cl)nc3C(F)(F)F)n(Cc3ccc(F)cc3)c2C(=O)NC1O
InChIInChI=1S/C20H16ClF4N5O2/c1-2-29-17-14(18(31)28-19(29)32)30(9-10-3-5-11(22)6-4-10)16(27-17)12-7-8-13(21)26-15(12)20(23,24)25/h3-8,19,32H,2,9H2,1H3,(H,28,31)
InChIKeyKMRFKTDYKPUGHT-UHFFFAOYSA-N
MW469.83 g/mol
LogP3.65
Rot. Bonds4

About 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one

8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one (PubChem CID 154934706) has the molecular formula C20H16ClF4N5O2 and a molecular weight of 469.83 g/mol. Its IUPAC name is 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one.

Molecular Properties

Compound Name8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one
PubChem CID154934706
Molecular FormulaC20H16ClF4N5O2
Molecular Weight469.83 g/mol
Exact Mass469.09
IUPAC Name8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one
SMILESCCN1c2nc(-c3ccc(Cl)nc3C(F)(F)F)n(Cc3ccc(F)cc3)c2C(=O)NC1O
InChIInChI=1S/C20H16ClF4N5O2/c1-2-29-17-14(18(31)28-19(29)32)30(9-10-3-5-11(22)6-4-10)16(27-17)12-7-8-13(21)26-15(12)20(23,24)25/h3-8,19,32H,2,9H2,1H3,(H,28,31)
InChIKeyKMRFKTDYKPUGHT-UHFFFAOYSA-N
XLogP3.65
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one?
The IUPAC name of 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one (CID 154934706) is 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one.
What is the SMILES notation for 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one?
The canonical SMILES for 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one is CCN1c2nc(-c3ccc(Cl)nc3C(F)(F)F)n(Cc3ccc(F)cc3)c2C(=O)NC1O.
What is the InChIKey of 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one?
The InChIKey is KMRFKTDYKPUGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N5O2/c1-2-29-17-14(18(31)28-19(29)32)30(9-10-3-5-11(22)6-4-10)16(27-17)12-7-8-13(21)26-15(12)20(23,24)25/h3-8,19,32H,2,9H2,1H3,(H,28,31).
What are the key properties of 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one?
8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one has a molecular weight of 469.83 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1,2-dihydropurin-6-one is sourced from PubChem (CID 154934706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).